From 6c89cc570fa725328ae802ccc585771feab6f015 Mon Sep 17 00:00:00 2001 From: Randolph Settgast Date: Wed, 26 Nov 2025 17:17:29 -0800 Subject: [PATCH 01/19] add initial constitutive relations api --- src/CMakeLists.txt | 4 +- src/constitutive/activity/Bdot.hpp | 63 +++++++++++++++++++ .../ionicStrength/SpeciatedIonicStrength.hpp | 59 +++++++++++++++++ .../StoichiometricIonicStrength.hpp | 42 +++++++++++++ src/constitutive/unitTests/CMakeLists.txt | 22 +++++++ src/constitutive/unitTests/testBdot.cpp | 49 +++++++++++++++ .../unitTests/testIonicStrength.cpp | 48 ++++++++++++++ src/reactions/reactionsSystems/Parameters.hpp | 14 +++++ 8 files changed, 300 insertions(+), 1 deletion(-) create mode 100644 src/constitutive/activity/Bdot.hpp create mode 100644 src/constitutive/ionicStrength/SpeciatedIonicStrength.hpp create mode 100644 src/constitutive/ionicStrength/StoichiometricIonicStrength.hpp create mode 100644 src/constitutive/unitTests/CMakeLists.txt create mode 100644 src/constitutive/unitTests/testBdot.cpp create mode 100644 src/constitutive/unitTests/testIonicStrength.cpp diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 096ba7c..0b7dbf8 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -2,6 +2,7 @@ set( hpcReact_headers common/macros.hpp common/CArrayWrapper.hpp + constitutive/activity/Bdot.hpp reactions/exampleSystems/BulkGeneric.hpp reactions/geochemistry/Carbonate.hpp reactions/geochemistry/Forge.hpp @@ -67,10 +68,11 @@ message(STATUS "HPCReact/src CMAKE_CURRENT_SOURCE_DIR: ${CMAKE_CURRENT_SOURCE_DI # hpcReact_add_code_checks( PREFIX hpcReact # EXCLUDES "blt/*" ) +add_subdirectory( common/unitTests ) +add_subdirectory( constitutive/unitTests) add_subdirectory( reactions/exampleSystems/unitTests ) add_subdirectory( reactions/geochemistry/unitTests ) add_subdirectory( reactions/massActions/unitTests ) -add_subdirectory( common/unitTests ) add_subdirectory( docs ) hpcReact_add_code_checks( PREFIX hpcReact diff --git a/src/constitutive/activity/Bdot.hpp b/src/constitutive/activity/Bdot.hpp new file mode 100644 index 0000000..b7dc360 --- /dev/null +++ b/src/constitutive/activity/Bdot.hpp @@ -0,0 +1,63 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: (BSD-3-Clause) + * + * Copyright (c) 2025- Lawrence Livermore National Security LLC + * All rights reserved + * + * See top level LICENSE files for details. + * ------------------------------------------------------------------------------------------------------------ + */ +#pragma once + +#include "common/macros.hpp" + +namespace hpcReact +{ + +template< typename REAL_TYPE, + typename INDEX_TYPE, + typename IONIC_STRENGTH_TYPE > +class Bdot +{ +public: + using RealType = REAL_TYPE; + using IndexType = INDEX_TYPE; + +struct Params : public IONIC_STRENGTH_TYPE::PARAMS +{ + +}; + + +template< typename ARRAY_1D_TO_CONST, + typename ARRAY_1D > +static inline HPCREACT_HOST_DEVICE +void +calculateActivities( IONIC_STRENGTH_TYPE::PARAMS const & params, + ARRAY_1D_TO_CONST const & speciesConcentrations, + ARRAY_1D & activities ) +{ + + RealType const ionicStrength = IONIC_STRENGTH_TYPE::calculate( params, speciesConcentrations ); + RealType const sqrtI = sqrt(ionicStrength); + RealType const A_gamma = 2; + RealType const B_gamma = 1.6; + auto const & speciesCharge = params.m_speciesCharge; + auto const & a = params.m_ionSizeParameter; + auto const & b = params.m_bdotParameter; + + + + constexpr IndexType numSpecies = params.numSpecies(); + for( IndexType i=0; i +class SpeciatedIonicStrength +{ +public: + using RealType = REAL_TYPE; + using IndexType = INDEX_TYPE; + +struct Params +{ + + HPCREACT_HOST_DEVICE static constexpr IndexType numSpecies() { return NUM_SPECIES; } + HPCREACT_HOST_DEVICE constexpr CArrayWrapper< RealType, NUM_SPECIES > & speciesCharge() { return m_speciesCharge; } + + CArrayWrapper< RealType, NUM_SPECIES > m_speciesCharge; +}; + + +template< typename ARRAY_1D_TO_CONST > +static inline HPCREACT_HOST_DEVICE +REAL_TYPE +calculate( Params const & params, + ARRAY_1D_TO_CONST const & speciesConcentration ) +{ + REAL_TYPE I = 0.0; + auto const & numSpecies = params.numSpecies(); + auto const & speciesCharge = params.m_speciesCharge; + for( int i=0; i +class SpeciatedIonicStrength +{ +public: + +template< typename ARRAY_1D_TO_CONST > +static inline HPCREACT_HOST_DEVICE +REAL_TYPE +calculate( ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D_TO_CONST const & speciesCharge, + int const numSpecies ) +{ + REAL_TYPE I = 0.0; + for( int i=0; i + +using namespace hpcReact; + + + + +constexpr SpeciatedIonicStrength::Params<3> testParams +{ + // Species charge + { 1.0, -1.0, 2.0 } +}; + +TEST( testBdot, testIonicStrength ) +{ + double speciesConcentration[ testParams.numSpecies() ] = { 0.1, 0.2, 0.3 }; + + double I = SpeciatedIonicStrength< double, int >::calculate( testParams, + speciesConcentration ); + + double expectedI = 0.5 * ( 0.1 * 1.0 * 1.0 + 0.2 * (-1.0) * (-1.0) + 0.3 * 2.0 * 2.0 ); + EXPECT_DOUBLE_EQ( I, expectedI ); + +} + + +int main( int argc, char * * argv ) +{ + ::testing::InitGoogleTest( &argc, argv ); + int const result = RUN_ALL_TESTS(); + return result; +} diff --git a/src/constitutive/unitTests/testIonicStrength.cpp b/src/constitutive/unitTests/testIonicStrength.cpp new file mode 100644 index 0000000..c29ba04 --- /dev/null +++ b/src/constitutive/unitTests/testIonicStrength.cpp @@ -0,0 +1,48 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: (BSD-3-Clause) + * + * Copyright (c) 2025- Lawrence Livermore National Security LLC + * All rights reserved + * + * See top level LICENSE files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + + +#include "constitutive/ionicStrength/SpeciatedIonicStrength.hpp" +#include "common/CArrayWrapper.hpp" +#include "common/pmpl.hpp" + +#include + +using namespace hpcReact; + + +using IonicStrength = SpeciatedIonicStrength; + +constexpr IonicStrength::Params testParams +{ + // Species charge + { 1.0, -1.0, 2.0 } +}; + +TEST( testBdot, testIonicStrength ) +{ + double speciesConcentration[ testParams.numSpecies() ] = { 0.1, 0.2, 0.3 }; + + double I = IonicStrength::calculate( testParams, + speciesConcentration ); + + double expectedI = 0.5 * ( 0.1 * 1.0 * 1.0 + 0.2 * (-1.0) * (-1.0) + 0.3 * 2.0 * 2.0 ); + EXPECT_DOUBLE_EQ( I, expectedI ); + +} + + +int main( int argc, char * * argv ) +{ + ::testing::InitGoogleTest( &argc, argv ); + int const result = RUN_ALL_TESTS(); + return result; +} diff --git a/src/reactions/reactionsSystems/Parameters.hpp b/src/reactions/reactionsSystems/Parameters.hpp index 54cddaa..ca1557c 100644 --- a/src/reactions/reactionsSystems/Parameters.hpp +++ b/src/reactions/reactionsSystems/Parameters.hpp @@ -116,6 +116,10 @@ struct KineticReactionsParameters }; + + + + template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, @@ -136,12 +140,18 @@ struct MixedReactionsParameters CArrayWrapper< RealType, NUM_REACTIONS > const & rateConstantForward, CArrayWrapper< RealType, NUM_REACTIONS > const & rateConstantReverse, CArrayWrapper< IntType, NUM_REACTIONS > mobileSecondarySpeciesFlag, + CArrayWrapper< RealType, NUM_SPECIES > const & speciesCharge, + CArrayWrapper< RealType, NUM_SPECIES > const & ionSizeParameter, + CArrayWrapper< RealType, NUM_SPECIES > const & bdotParameter, IntType const reactionRatesUpdateOption = 1 ): m_stoichiometricMatrix( stoichiometricMatrix ), m_equilibriumConstant( equilibriumConstant ), m_rateConstantForward( rateConstantForward ), m_rateConstantReverse( rateConstantReverse ), m_mobileSecondarySpeciesFlag( mobileSecondarySpeciesFlag ), + m_speciesCharge( speciesCharge ), + m_ionSizeParameter( ionSizeParameter ), + m_bdotParameter( bdotParameter ), m_reactionRatesUpdateOption( reactionRatesUpdateOption ) {} @@ -250,6 +260,10 @@ struct MixedReactionsParameters CArrayWrapper< RealType, NUM_REACTIONS > m_rateConstantReverse; CArrayWrapper< IntType, NUM_REACTIONS > m_mobileSecondarySpeciesFlag; + CArrayWrapper< RealType, NUM_SPECIES > m_speciesCharge; + CArrayWrapper< RealType, NUM_SPECIES > m_ionSizeParameter; + CArrayWrapper< RealType, NUM_SPECIES > m_bdotParameter; + IntType m_reactionRatesUpdateOption; // 0: forward and reverse rate. 1: quotient form. }; From 1413a1bbf001a50d4db1b55a7527fd5d983dd277 Mon Sep 17 00:00:00 2001 From: Randolph Settgast Date: Thu, 8 Jan 2026 10:32:30 -0800 Subject: [PATCH 02/19] compiles...still need to deal with params and actual calls for c->activity --- src/constitutive/activity/Bdot.hpp | 40 ++++- src/constitutive/activity/DebyeHuckel.hpp | 155 ++++++++++++++++++ src/constitutive/activity/Identity.hpp | 45 +++++ .../StoichiometricIonicStrength.hpp | 10 +- src/constitutive/unitTests/testBdot.cpp | 4 +- src/reactions/exampleSystems/BulkGeneric.hpp | 9 +- .../unitTests/testKineticReactions.cpp | 10 +- .../unitTests/testMomasEasyCase.cpp | 9 +- .../unitTests/testMomasMediumCase.cpp | 9 +- .../testGeochemicalEquilibriumReactions.cpp | 9 +- .../testGeochemicalMixedReactions.cpp | 5 +- .../reactionsSystems/EquilibriumReactions.hpp | 3 +- ...ionsAggregatePrimaryConcentration_impl.hpp | 18 +- ...uilibriumReactionsReactionExtents_impl.hpp | 12 +- .../reactionsSystems/KineticReactions.hpp | 1 + .../KineticReactions_impl.hpp | 59 ++++++- .../MixedEquilibriumKineticReactions.hpp | 3 +- .../MixedEquilibriumKineticReactions_impl.hpp | 6 + src/reactions/reactionsSystems/Parameters.hpp | 10 -- .../equilibriumReactionsTestUtilities.hpp | 8 +- .../kineticReactionsTestUtilities.hpp | 5 + .../mixedReactionsTestUtilities.hpp | 5 +- 22 files changed, 363 insertions(+), 72 deletions(-) create mode 100644 src/constitutive/activity/DebyeHuckel.hpp create mode 100644 src/constitutive/activity/Identity.hpp diff --git a/src/constitutive/activity/Bdot.hpp b/src/constitutive/activity/Bdot.hpp index b7dc360..57c37da 100644 --- a/src/constitutive/activity/Bdot.hpp +++ b/src/constitutive/activity/Bdot.hpp @@ -10,7 +10,7 @@ */ #pragma once -#include "common/macros.hpp" +#include "DebyeHuckel.hpp" namespace hpcReact { @@ -24,39 +24,61 @@ class Bdot using RealType = REAL_TYPE; using IndexType = INDEX_TYPE; -struct Params : public IONIC_STRENGTH_TYPE::PARAMS -{ + +struct Params : public IONIC_STRENGTH_TYPE::Params +{ + RealType m_ionSizeParameter[IONIC_STRENGTH_TYPE::Params::numSpecies()]; + RealType m_bdotParameter[IONIC_STRENGTH_TYPE::Params::numSpecies()]; }; + template< typename ARRAY_1D_TO_CONST, typename ARRAY_1D > static inline HPCREACT_HOST_DEVICE void -calculateActivities( IONIC_STRENGTH_TYPE::PARAMS const & params, +calculateActivities( Params const & params, ARRAY_1D_TO_CONST const & speciesConcentrations, ARRAY_1D & activities ) { RealType const ionicStrength = IONIC_STRENGTH_TYPE::calculate( params, speciesConcentrations ); RealType const sqrtI = sqrt(ionicStrength); - RealType const A_gamma = 2; - RealType const B_gamma = 1.6; + RealType const rho_w = 997.0479; // kg/m3 + RealType const eps_r = 78.54; // dimensionless + RealType const T_K = 298.15; + RealType const A_gamma = DebyeHuckel::A_gamma( T_K, rho_w, eps_r ); + RealType const B_gamma = DebyeHuckel::B_gamma( T_K, rho_w, eps_r ); auto const & speciesCharge = params.m_speciesCharge; auto const & a = params.m_ionSizeParameter; auto const & b = params.m_bdotParameter; - constexpr IndexType numSpecies = params.numSpecies(); + const IndexType numSpecies = params.numSpecies(); for( IndexType i=0; i::log10_gamma( sqrtI, + speciesCharge[i], + a[i], + A_gamma, + B_gamma ); + activities[i] = DebyeHuckel_term + b[i] * ionicStrength; } } +private: + // ------------------------------------------------------------- + // Physical constants (CODATA 2018-ish), SI units + // ------------------------------------------------------------- + static constexpr double pi = 3.14159265358979323846; + static constexpr double e0 = 8.8541878128e-12; // vacuum permittivity [F/m] + static constexpr double eChg = 1.602176634e-19; // elementary charge [C] + static constexpr double kB = 1.380649e-23; // Boltzmann constant [J/K] + static constexpr double NA = 6.02214076e23; // Avogadro [1/mol] + static constexpr double ln10 = 2.3025850929940459; + }; diff --git a/src/constitutive/activity/DebyeHuckel.hpp b/src/constitutive/activity/DebyeHuckel.hpp new file mode 100644 index 0000000..b174ac7 --- /dev/null +++ b/src/constitutive/activity/DebyeHuckel.hpp @@ -0,0 +1,155 @@ +#pragma once + +#include "common/macros.hpp" + +#include + +/** + * @file DebyeHuckel.hpp + * @brief Debye–Hückel A^γ and B parameters for aqueous electrolytes. + * + * This header provides helper functions to compute the Debye–Hückel + * parameters A^γ and B in their "native" (natural-log) form for + * molal (mol/kg) activity-coefficient models. + * + * The functions are expressed in terms of fundamental physical constants + * and water properties (density and relative permittivity). They can be + * used directly in Debye–Hückel or extended Debye–Hückel/B-dot models. + */ + +template< typename REAL_TYPE > +class DebyeHuckel +{ +public: + using RealType = REAL_TYPE; + + /// π (pi). + static constexpr RealType pi = 3.141592653589793e+00; + + /// Vacuum permittivity ε₀ [F/m]. + static constexpr RealType e0 = 8.854187812800001e-12; + + /// Elementary charge e [C]. + static constexpr RealType eChg = 1.602176634000000e-19; + + /// Boltzmann constant k_B [J/K]. + static constexpr RealType kB = 1.380649000000000e-23; + + /// Avogadro constant N_A [1/mol]. + static constexpr RealType NA = 6.022140760000000e+23; + + /// Natural logarithm of 10, ln(10). + static constexpr RealType ln10 = 2.302585092994046e+00; + + /// Inverse of ln(10). + static constexpr RealType invln10 = 4.342944819032518e-01; + + + // ------------------------------------------------------------- + // Debye–Hückel A^γ (natural log, molal scale) + // ------------------------------------------------------------- + + /** + * @brief Debye–Hückel A^γ parameter in natural-log form. + * + * Computes the coefficient A^γ(T,ρ,ε_r) used in the Debye–Hückel + * expression for the natural logarithm of the activity coefficient: + * + * \f[ + * \ln \gamma_i = + * - A^\gamma_{\ln}(T,P) \, z_i^2 + * \frac{\sqrt{I}}{1 + B(T,P)\, a_i \sqrt{I}} + * \f] + * + * where: + * - \f$ I \f$ is ionic strength in mol/kg (molal), + * - \f$ z_i \f$ is the ionic charge, + * - \f$ a_i \f$ is the ion-size parameter (length), + * - A^γ is independent of the log base (this function is for ln). + * + * The implementation follows the "native" Debye–Hückel form, + * using fundamental physical constants without any 1/ln(10) factors. + * + * @param T_K Temperature in kelvin [K]. + * @param rho_w Density of water in g/L (≈ kg/m³ numerically). + * @param eps_r Relative permittivity (dielectric constant) of water. + * @return A^γ in units consistent with molal ionic strength, for use + * in ln(γ) expressions. + */ + static inline HPCREACT_HOST_DEVICE + RealType A_gamma( RealType const T_K, + RealType const rho_w, + RealType const eps_r ) + { + RealType const num = ::pow( eChg, 3.0 ) * ::sqrt( 2.0 * pi * NA * rho_w ); + RealType const den = ::pow( 4.0 * pi * e0 * eps_r * kB * T_K, 1.5 ); + return num / den; + } + + + // ------------------------------------------------------------- + // Debye–Hückel B (natural log, molal scale) + // ------------------------------------------------------------- + + /** + * @brief Debye–Hückel B parameter in natural-log form. + * + * Computes the Debye–Hückel length-scale parameter B(T,ρ,ε_r) used + * in the extended Debye–Hückel law: + * + * \f[ + * \ln \gamma_i = + * - A^\gamma_{\ln}(T,P) \, z_i^2 + * \frac{\sqrt{I}}{1 + B(T,P)\, a_i \sqrt{I}} \; , + * \f] + * + * where: + * - \f$ I \f$ is ionic strength in mol/kg, + * - \f$ a_i \f$ is an ion-size parameter (length). + * + * The combination \f$ B a_i \sqrt{I} \f$ is dimensionless; the + * absolute units of B therefore depend on the length units chosen + * for \f$ a_i \f$. + * + * @param T_K Temperature in kelvin [K]. + * @param rho_w Density of water in g/L (≈ kg/m³ numerically). + * @param eps_r Relative permittivity (dielectric constant) of water. + * @return B parameter for use in ln(γ) expressions. + */ + static inline HPCREACT_HOST_DEVICE + RealType B_gamma( RealType const T_K, + RealType const rho_w, + RealType const eps_r ) + { + RealType const num = 2.0 * NA * rho_w * eChg * eChg; + RealType const den = e0 * eps_r * kB * T_K; + return ::sqrt( num / den ); + } + + + static inline HPCREACT_HOST_DEVICE + RealType log10_gamma( RealType const I, + RealType const zi, + RealType const ai, + RealType const T_K ) + { + RealType const sqrtI = sqrt(I); + RealType const A = A_gamma(T_K); + RealType const B = B_gamma(T_K); + RealType const denom = 1 + B * ai * sqrtI; + return -A * zi * zi * sqrtI / denom; + } + + + static inline HPCREACT_HOST_DEVICE + RealType log10_gamma( RealType const sqrtI, + RealType const zi, + RealType const ai, + RealType const A, + RealType const B ) + { + RealType const denom = 1 + B * ai * sqrtI; + return -A * zi * zi * sqrtI / denom; + } + +}; diff --git a/src/constitutive/activity/Identity.hpp b/src/constitutive/activity/Identity.hpp new file mode 100644 index 0000000..ea61d33 --- /dev/null +++ b/src/constitutive/activity/Identity.hpp @@ -0,0 +1,45 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: (BSD-3-Clause) + * + * Copyright (c) 2025- Lawrence Livermore National Security LLC + * All rights reserved + * + * See top level LICENSE files for details. + * ------------------------------------------------------------------------------------------------------------ + */ +#pragma once + +#include "common/macros.hpp" + +namespace hpcReact +{ + +template< typename REAL_TYPE, + typename INDEX_TYPE, + typename IONIC_STRENGTH_TYPE > +class Identity +{ +public: + using RealType = REAL_TYPE; + using IndexType = INDEX_TYPE; + + template< typename ARRAY_1D_TO_CONST, + typename ARRAY_1D > + static inline HPCREACT_HOST_DEVICE + void + calculateActivities( IONIC_STRENGTH_TYPE::PARAMS const & params, + ARRAY_1D_TO_CONST const & speciesConcentrations, + ARRAY_1D & activities ) + { + constexpr IndexType numSpecies = params.numSpecies(); + for( IndexType i=0; i -class SpeciatedIonicStrength +class StoichiometricIonicStrength { public: @@ -27,13 +27,7 @@ calculate( ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D_TO_CONST const & speciesCharge, int const numSpecies ) { - REAL_TYPE I = 0.0; - for( int i=0; i::Params<3> testParams +constexpr SpeciatedIonicStrength::Params testParams { // Species charge { 1.0, -1.0, 2.0 } @@ -32,7 +32,7 @@ TEST( testBdot, testIonicStrength ) { double speciesConcentration[ testParams.numSpecies() ] = { 0.1, 0.2, 0.3 }; - double I = SpeciatedIonicStrength< double, int >::calculate( testParams, + double I = SpeciatedIonicStrength< double, int, 3 >::calculate( testParams, speciesConcentration ); double expectedI = 0.5 * ( 0.1 * 1.0 * 1.0 + 0.2 * (-1.0) * (-1.0) + 0.3 * 2.0 * 2.0 ); diff --git a/src/reactions/exampleSystems/BulkGeneric.hpp b/src/reactions/exampleSystems/BulkGeneric.hpp index 77547ce..aea179b 100644 --- a/src/reactions/exampleSystems/BulkGeneric.hpp +++ b/src/reactions/exampleSystems/BulkGeneric.hpp @@ -45,7 +45,7 @@ namespace bulkGeneric // um1Constants }; -using simpleKineticTestType = reactionsSystems::MixedReactionsParameters< double, int, int, 5, 2, 0 >; +using simpleKineticTestType = reactionsSystems::KineticReactionsParameters< double, int, int, 5, 2 >; constexpr simpleKineticTestType @@ -56,16 +56,15 @@ simpleKineticTestRateParams = { -2, 1, 1, 0, 0 }, { 0, 0, -1, -1, 2 } }, - // equilibrium constants - { 1.0, 1.0 }, // forward rate constants { 1.0, 0.5 }, // reverse rate constants { 1.0, 0.5 }, - // flag of mobile secondary species - { 1, 1 }, + // equilibrium constants + { 1.0, 1.0 }, // Use the forward and reverse to calculate the kinetic reaction rates 0 + }; using simpleTestType = reactionsSystems::MixedReactionsParameters< double, int, int, 5, 2, 2 >; diff --git a/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp b/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp index 1286169..7c5bbdc 100644 --- a/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp +++ b/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp @@ -29,12 +29,12 @@ TEST( testKineticReactions, computeReactionRatesTest_simpleKineticTestRateParams double const expectedReactionRatesDerivatives[][5] = { { 2.0, -0.5, 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.5, 0.25, 0.0 } }; - computeReactionRatesTest< double, false >( bulkGeneric::simpleKineticTestRateParams.kineticReactionsParameters(), + computeReactionRatesTest< double, false >( bulkGeneric::simpleKineticTestRateParams, initialSpeciesConcentration, surfaceArea, // No use. Just to pass something here expectedReactionRates, expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, true >( bulkGeneric::simpleKineticTestRateParams.kineticReactionsParameters(), + computeReactionRatesTest< double, true >( bulkGeneric::simpleKineticTestRateParams, initialSpeciesConcentration, surfaceArea, // No use. Just to pass something here expectedReactionRates, @@ -52,12 +52,12 @@ TEST( testKineticReactions, computeSpeciesRatesTest_simpleKineticTestRateParams { 0.0, 0.0, -0.5, -0.25, 0.0 }, { 0.0, 0.0, 1.0, 0.5, 0.0 } }; - computeSpeciesRatesTest< double, false >( bulkGeneric::simpleKineticTestRateParams.kineticReactionsParameters(), + computeSpeciesRatesTest< double, false >( bulkGeneric::simpleKineticTestRateParams, initialSpeciesConcentration, expectedSpeciesRates, expectedSpeciesRatesDerivatives ); - computeSpeciesRatesTest< double, true >( bulkGeneric::simpleKineticTestRateParams.kineticReactionsParameters(), + computeSpeciesRatesTest< double, true >( bulkGeneric::simpleKineticTestRateParams, initialSpeciesConcentration, expectedSpeciesRates, expectedSpeciesRatesDerivatives ); @@ -70,7 +70,7 @@ TEST( testKineticReactions, testTimeStep ) double const initialSpeciesConcentration[5] = { 1.0, 1.0e-16, 0.5, 1.0, 1.0e-16 }; double const expectedSpeciesConcentrations[5] = { 3.92138293924124e-01, 3.03930853037938e-01, 5.05945480771998e-01, 7.02014627734060e-01, 5.95970744531880e-01 }; - timeStepTest< double, false >( bulkGeneric::simpleKineticTestRateParams.kineticReactionsParameters(), + timeStepTest< double, false >( bulkGeneric::simpleKineticTestRateParams, 2.0, 10, initialSpeciesConcentration, diff --git a/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp b/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp index 33b4669..6745a96 100644 --- a/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp +++ b/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp @@ -23,11 +23,14 @@ using namespace hpcReact::unitTest_utilities; void testMoMasAllEquilibriumHelper() { - using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, - int, - int >; static constexpr int numPrimarySpecies = hpcReact::MoMasBenchmark::easyCaseParams.numPrimarySpecies(); + static constexpr int numSpecies = hpcReact::MoMasBenchmark::easyCaseParams.numSpecies(); + + using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, + int, + int, + Bdot< double, int, SpeciatedIonicStrength< double, int, numSpecies > >>; double logPrimarySpeciesConcentration[numPrimarySpecies]; diff --git a/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp b/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp index 534cd03..ec86b19 100644 --- a/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp +++ b/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp @@ -22,11 +22,14 @@ using namespace hpcReact::unitTest_utilities; void testMoMasMediumEquilibriumHelper() { - using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, - int, - int >; static constexpr int numPrimarySpecies = hpcReact::MoMasBenchmark::mediumCaseParams.numPrimarySpecies(); + static constexpr int numSpecies = hpcReact::MoMasBenchmark::mediumCaseParams.numSpecies(); + + using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, + int, + int, + Bdot< double, int, SpeciatedIonicStrength< double, int, numSpecies > >>; diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp index ee38825..9f9fd3e 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp @@ -101,11 +101,14 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium ) TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium2 ) { - using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, - int, - int >; static constexpr int numPrimarySpecies = hpcReact::geochemistry::carbonateSystemAllEquilibrium.numPrimarySpecies(); + static constexpr int numSpecies = hpcReact::geochemistry::carbonateSystemAllEquilibrium.numSpecies(); + + using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, + int, + int, + Bdot< double, int, SpeciatedIonicStrength< double, int, numSpecies > >>; double const initialPrimarySpeciesConcentration[numPrimarySpecies] = { diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp index ce3b244..59f90bf 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp @@ -11,6 +11,8 @@ #include "reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp" #include "../GeochemicalSystems.hpp" +#include "constitutive/activity/Bdot.hpp" +#include "constitutive/ionicStrength/SpeciatedIonicStrength.hpp" using namespace hpcReact; @@ -50,7 +52,8 @@ TEST( testMixedReactions, testTimeStep_carbonateSystem ) 1.070434904554991 // Na+1 }; - timeStepTest< double, true >( carbonateSystem, + using ActivityModelType = Bdot< double, int, SpeciatedIonicStrength< double, int, carbonateSystemType::numSpecies() > >; + timeStepTest< double, true, ActivityModelType >( carbonateSystem, 1.0, 10, initialAggregateSpeciesConcentration, diff --git a/src/reactions/reactionsSystems/EquilibriumReactions.hpp b/src/reactions/reactionsSystems/EquilibriumReactions.hpp index 447a219..8e0b79f 100644 --- a/src/reactions/reactionsSystems/EquilibriumReactions.hpp +++ b/src/reactions/reactionsSystems/EquilibriumReactions.hpp @@ -35,7 +35,8 @@ namespace reactionsSystems */ template< typename REAL_TYPE, typename INT_TYPE, - typename INDEX_TYPE > + typename INDEX_TYPE, + typename ACTIVITY_MODEL > class EquilibriumReactions { public: diff --git a/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp b/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp index 5dad38c..b6a516d 100644 --- a/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp +++ b/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp @@ -23,7 +23,8 @@ namespace reactionsSystems template< typename REAL_TYPE, typename INT_TYPE, - typename INDEX_TYPE > + typename INDEX_TYPE, + typename ACTIVITY_MODEL > template< typename PARAMS_DATA, typename ARRAY_1D, typename ARRAY_1D_TO_CONST, @@ -34,7 +35,8 @@ inline void EquilibriumReactions< REAL_TYPE, INT_TYPE, - INDEX_TYPE >::computeResidualAndJacobianAggregatePrimaryConcentrations( RealType const & temperature, + INDEX_TYPE, + ACTIVITY_MODEL >::computeResidualAndJacobianAggregatePrimaryConcentrations( RealType const & temperature, PARAMS_DATA const & params, ARRAY_1D_TO_CONST const & targetAggregatePrimaryConcentrations, ARRAY_1D_TO_CONST2 const & logPrimarySpeciesConcentration, @@ -64,7 +66,8 @@ EquilibriumReactions< REAL_TYPE, template< typename REAL_TYPE, typename INT_TYPE, - typename INDEX_TYPE > + typename INDEX_TYPE, + typename ACTIVITY_MODEL > template< typename PARAMS_DATA, typename ARRAY_1D, typename ARRAY_1D_TO_CONST > @@ -72,7 +75,8 @@ HPCREACT_HOST_DEVICE inline void EquilibriumReactions< REAL_TYPE, INT_TYPE, - INDEX_TYPE >::enforceEquilibrium_LogAggregate( REAL_TYPE const & temperature, + INDEX_TYPE, + ACTIVITY_MODEL >::enforceEquilibrium_LogAggregate( REAL_TYPE const & temperature, PARAMS_DATA const & params, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentration0, ARRAY_1D & logPrimarySpeciesConcentration ) @@ -99,7 +103,8 @@ EquilibriumReactions< REAL_TYPE, template< typename REAL_TYPE, typename INT_TYPE, - typename INDEX_TYPE > + typename INDEX_TYPE, + typename ACTIVITY_MODEL > template< typename PARAMS_DATA, typename ARRAY_1D, typename ARRAY_1D_TO_CONST > @@ -107,7 +112,8 @@ HPCREACT_HOST_DEVICE inline void EquilibriumReactions< REAL_TYPE, INT_TYPE, - INDEX_TYPE >::enforceEquilibrium_Aggregate( REAL_TYPE const & temperature, + INDEX_TYPE, + ACTIVITY_MODEL >::enforceEquilibrium_Aggregate( REAL_TYPE const & temperature, PARAMS_DATA const & params, ARRAY_1D_TO_CONST const & targetAggregatePrimarySpeciesConcentration, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentration0, diff --git a/src/reactions/reactionsSystems/EquilibriumReactionsReactionExtents_impl.hpp b/src/reactions/reactionsSystems/EquilibriumReactionsReactionExtents_impl.hpp index d776644..d3742d1 100644 --- a/src/reactions/reactionsSystems/EquilibriumReactionsReactionExtents_impl.hpp +++ b/src/reactions/reactionsSystems/EquilibriumReactionsReactionExtents_impl.hpp @@ -24,7 +24,8 @@ constexpr bool debugPrinting = false; template< typename REAL_TYPE, typename INT_TYPE, - typename INDEX_TYPE > + typename INDEX_TYPE, + typename ACTIVITY_MODEL > template< typename PARAMS_DATA, typename ARRAY_1D, typename ARRAY_1D_TO_CONST, @@ -34,7 +35,8 @@ HPCREACT_HOST_DEVICE inline void EquilibriumReactions< REAL_TYPE, INT_TYPE, - INDEX_TYPE >::computeResidualAndJacobianReactionExtents( REAL_TYPE const & temperature, + INDEX_TYPE, + ACTIVITY_MODEL >::computeResidualAndJacobianReactionExtents( REAL_TYPE const & temperature, PARAMS_DATA const & params, ARRAY_1D_TO_CONST const & speciesConcentration0, ARRAY_1D_TO_CONST2 const & xi, @@ -112,7 +114,8 @@ EquilibriumReactions< REAL_TYPE, template< typename REAL_TYPE, typename INT_TYPE, - typename INDEX_TYPE > + typename INDEX_TYPE, + typename ACTIVITY_MODEL > template< typename PARAMS_DATA, typename ARRAY_1D, typename ARRAY_1D_TO_CONST > @@ -120,7 +123,8 @@ HPCREACT_HOST_DEVICE inline void EquilibriumReactions< REAL_TYPE, INT_TYPE, - INDEX_TYPE >::enforceEquilibrium_Extents( REAL_TYPE const & temperature, + INDEX_TYPE, + ACTIVITY_MODEL >::enforceEquilibrium_Extents( REAL_TYPE const & temperature, PARAMS_DATA const & params, ARRAY_1D_TO_CONST const & speciesConcentration0, ARRAY_1D & speciesConcentration ) diff --git a/src/reactions/reactionsSystems/KineticReactions.hpp b/src/reactions/reactionsSystems/KineticReactions.hpp index a5f5575..4c6a3d7 100644 --- a/src/reactions/reactionsSystems/KineticReactions.hpp +++ b/src/reactions/reactionsSystems/KineticReactions.hpp @@ -38,6 +38,7 @@ namespace reactionsSystems template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, + typename ACTIVITY_MODEL, bool LOGE_CONCENTRATION > class KineticReactions { diff --git a/src/reactions/reactionsSystems/KineticReactions_impl.hpp b/src/reactions/reactionsSystems/KineticReactions_impl.hpp index b38a69e..8307036 100644 --- a/src/reactions/reactionsSystems/KineticReactions_impl.hpp +++ b/src/reactions/reactionsSystems/KineticReactions_impl.hpp @@ -34,6 +34,7 @@ namespace reactionsSystems template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, + typename ACTIVITY_MODEL, bool LOGE_CONCENTRATION > template< typename PARAMS_DATA, bool CALCULATE_DERIVATIVES, @@ -44,6 +45,7 @@ HPCREACT_HOST_DEVICE inline void KineticReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, + ACTIVITY_MODEL, LOGE_CONCENTRATION >::computeReactionRates_impl( RealType const &, //temperature, PARAMS_DATA const & params, @@ -57,6 +59,23 @@ KineticReactions< REAL_TYPE, HPCREACT_UNUSED_VAR( reactionRatesDerivatives ); } + RealType activities[ PARAMS_DATA::numSpecies() ]; + + if constexpr( LOGE_CONCENTRATION ) + { + RealType expSpeciesConcentration[ PARAMS_DATA::numSpecies() ]; + for( INT_TYPE i=0; i 0.0 ) { - productConcReverse += s_ri * speciesConcentration[i]; + productConcReverse += s_ri * activities[i]; } } @@ -130,7 +149,7 @@ KineticReactions< REAL_TYPE, { RealType const s_ri = params.stoichiometricMatrix( r, i ); - RealType const productTerm_i = speciesConcentration[i] > 1e-100 ? pow( speciesConcentration[i], fabs( s_ri ) ) : 0.0; + RealType const productTerm_i = activities[i] > 1e-100 ? pow( activities[i], fabs( s_ri ) ) : 0.0; if( s_ri < 0.0 ) { @@ -150,7 +169,7 @@ KineticReactions< REAL_TYPE, { if( i==j ) { - dProductConcForward_dC[j] *= -s_ri * pow( speciesConcentration[i], -s_ri-1 ); + dProductConcForward_dC[j] *= -s_ri * pow( activities[i], -s_ri-1 ); dProductConcReverse_dC[j] = 0.0; } else @@ -165,7 +184,7 @@ KineticReactions< REAL_TYPE, { if( i==j ) { - dProductConcReverse_dC[j] *= s_ri * pow( speciesConcentration[i], s_ri-1 ); + dProductConcReverse_dC[j] *= s_ri * pow( activities[i], s_ri-1 ); dProductConcForward_dC[j] = 0.0; } else @@ -197,6 +216,7 @@ KineticReactions< REAL_TYPE, template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, + typename ACTIVITY_MODEL, bool LOGE_CONCENTRATION > template< typename PARAMS_DATA, bool CALCULATE_DERIVATIVES, @@ -208,6 +228,7 @@ HPCREACT_HOST_DEVICE inline void KineticReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, + ACTIVITY_MODEL, LOGE_CONCENTRATION >::computeReactionRatesQuotient_impl( RealType const &, //temperature, PARAMS_DATA const & params, @@ -221,6 +242,22 @@ KineticReactions< REAL_TYPE, HPCREACT_UNUSED_VAR( reactionRatesDerivatives ); } + RealType activities[ PARAMS_DATA::numSpecies() ]; + + if constexpr( LOGE_CONCENTRATION ) + { + RealType expSpeciesConcentration[ PARAMS_DATA::numSpecies() ]; + for( INT_TYPE i=0; i 1e-100 ? pow( speciesConcentration[i], s_ri ) : 0.0; + RealType const productTerm_i = activities[i] > 1e-100 ? pow( activities[i], s_ri ) : 0.0; quotient *= productTerm_i; } @@ -279,7 +316,7 @@ KineticReactions< REAL_TYPE, RealType const s_ri = params.stoichiometricMatrix( r, i ); if( s_ri > 0.0 || s_ri < 0.0 ) { - reactionRatesDerivatives( r, i ) = -rateConstant * surfaceArea[r] * s_ri * quotient / ( equilibriumConstant * speciesConcentration[i] ); + reactionRatesDerivatives( r, i ) = -rateConstant * surfaceArea[r] * s_ri * quotient / ( equilibriumConstant * activities[i] ); } else { @@ -296,6 +333,7 @@ KineticReactions< REAL_TYPE, template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, + typename ACTIVITY_MODEL, bool LOGE_CONCENTRATION > template< typename PARAMS_DATA, bool CALCULATE_DERIVATIVES, @@ -306,6 +344,7 @@ HPCREACT_HOST_DEVICE inline void KineticReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, + ACTIVITY_MODEL, LOGE_CONCENTRATION >::computeSpeciesRates_impl( RealType const & temperature, PARAMS_DATA const & params, @@ -321,6 +360,8 @@ KineticReactions< REAL_TYPE, HPCREACT_UNUSED_VAR( speciesRatesDerivatives ); } + + computeReactionRates< PARAMS_DATA >( temperature, params, speciesConcentration, reactionRates, reactionRatesDerivatives ); for( IntType i = 0; i < PARAMS_DATA::numSpecies(); ++i ) @@ -351,6 +392,7 @@ KineticReactions< REAL_TYPE, template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, + typename ACTIVITY_MODEL, bool LOGE_CONCENTRATION > template< typename PARAMS_DATA, typename ARRAY_1D, @@ -360,6 +402,7 @@ HPCREACT_HOST_DEVICE inline void KineticReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, + ACTIVITY_MODEL, LOGE_CONCENTRATION >::timeStep( RealType const dt, RealType const & temperature, PARAMS_DATA const & params, diff --git a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp index 9f0f9de..0950cb6 100644 --- a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp +++ b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp @@ -37,6 +37,7 @@ namespace reactionsSystems template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, + typename ACTIVITY_MODEL, bool LOGE_CONCENTRATION > class MixedEquilibriumKineticReactions { @@ -52,7 +53,7 @@ class MixedEquilibriumKineticReactions using IndexType = INDEX_TYPE; /// Type alias for the Kinetic reactions type used in the class. - using kineticReactions = KineticReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, LOGE_CONCENTRATION >; + using kineticReactions = KineticReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, ACTIVITY_MODEL, LOGE_CONCENTRATION >; /** * @brief Update a mixed chemical system by computing secondary species concentrations, diff --git a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp index f24e4d6..92aabd9 100644 --- a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp +++ b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp @@ -30,6 +30,7 @@ namespace reactionsSystems template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, + typename ACTIVITY_MODEL, bool LOGE_CONCENTRATION > template< typename PARAMS_DATA, typename ARRAY_1D_TO_CONST, @@ -43,6 +44,7 @@ HPCREACT_HOST_DEVICE inline void MixedEquilibriumKineticReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, + ACTIVITY_MODEL, LOGE_CONCENTRATION >::updateMixedSystem_impl( RealType const & temperature, PARAMS_DATA const & params, @@ -114,6 +116,7 @@ MixedEquilibriumKineticReactions< REAL_TYPE, template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, + typename ACTIVITY_MODEL, bool LOGE_CONCENTRATION > template< typename PARAMS_DATA, typename ARRAY_1D_TO_CONST, @@ -125,6 +128,7 @@ HPCREACT_HOST_DEVICE inline void MixedEquilibriumKineticReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, + ACTIVITY_MODEL, LOGE_CONCENTRATION >::computeReactionRates_impl( RealType const & temperature, PARAMS_DATA const & params, @@ -188,6 +192,7 @@ MixedEquilibriumKineticReactions< REAL_TYPE, template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, + typename ACTIVITY_MODEL, bool LOGE_CONCENTRATION > template< typename PARAMS_DATA, typename ARRAY_1D_TO_CONST, @@ -200,6 +205,7 @@ HPCREACT_HOST_DEVICE inline void MixedEquilibriumKineticReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, + ACTIVITY_MODEL, LOGE_CONCENTRATION >::computeAggregateSpeciesRates_impl( PARAMS_DATA const & params, ARRAY_1D_TO_CONST const & speciesConcentration, diff --git a/src/reactions/reactionsSystems/Parameters.hpp b/src/reactions/reactionsSystems/Parameters.hpp index ca1557c..ae87b3d 100644 --- a/src/reactions/reactionsSystems/Parameters.hpp +++ b/src/reactions/reactionsSystems/Parameters.hpp @@ -140,18 +140,12 @@ struct MixedReactionsParameters CArrayWrapper< RealType, NUM_REACTIONS > const & rateConstantForward, CArrayWrapper< RealType, NUM_REACTIONS > const & rateConstantReverse, CArrayWrapper< IntType, NUM_REACTIONS > mobileSecondarySpeciesFlag, - CArrayWrapper< RealType, NUM_SPECIES > const & speciesCharge, - CArrayWrapper< RealType, NUM_SPECIES > const & ionSizeParameter, - CArrayWrapper< RealType, NUM_SPECIES > const & bdotParameter, IntType const reactionRatesUpdateOption = 1 ): m_stoichiometricMatrix( stoichiometricMatrix ), m_equilibriumConstant( equilibriumConstant ), m_rateConstantForward( rateConstantForward ), m_rateConstantReverse( rateConstantReverse ), m_mobileSecondarySpeciesFlag( mobileSecondarySpeciesFlag ), - m_speciesCharge( speciesCharge ), - m_ionSizeParameter( ionSizeParameter ), - m_bdotParameter( bdotParameter ), m_reactionRatesUpdateOption( reactionRatesUpdateOption ) {} @@ -260,10 +254,6 @@ struct MixedReactionsParameters CArrayWrapper< RealType, NUM_REACTIONS > m_rateConstantReverse; CArrayWrapper< IntType, NUM_REACTIONS > m_mobileSecondarySpeciesFlag; - CArrayWrapper< RealType, NUM_SPECIES > m_speciesCharge; - CArrayWrapper< RealType, NUM_SPECIES > m_ionSizeParameter; - CArrayWrapper< RealType, NUM_SPECIES > m_bdotParameter; - IntType m_reactionRatesUpdateOption; // 0: forward and reverse rate. 1: quotient form. }; diff --git a/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp b/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp index 58b0bdb..d259c0e 100644 --- a/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp +++ b/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp @@ -13,6 +13,8 @@ #include "reactions/reactionsSystems/EquilibriumReactions.hpp" #include "common/macros.hpp" #include "common/pmpl.hpp" +#include "constitutive/activity/Bdot.hpp" +#include "constitutive/ionicStrength/SpeciatedIonicStrength.hpp" #include @@ -58,7 +60,8 @@ void computeResidualAndJacobianTest( PARAMS_DATA const & params, { using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< REAL_TYPE, int, - int >; + int, + Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > > >; static constexpr int numSpecies = PARAMS_DATA::numSpecies(); static constexpr int numReactions = PARAMS_DATA::numReactions(); @@ -128,7 +131,8 @@ void testEnforceEquilibrium( PARAMS_DATA const & params, { using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< REAL_TYPE, int, - int >; + int, + Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > > >; static constexpr int numSpecies = PARAMS_DATA::numSpecies(); diff --git a/src/reactions/unitTestUtilities/kineticReactionsTestUtilities.hpp b/src/reactions/unitTestUtilities/kineticReactionsTestUtilities.hpp index 3fe18ed..46addd3 100644 --- a/src/reactions/unitTestUtilities/kineticReactionsTestUtilities.hpp +++ b/src/reactions/unitTestUtilities/kineticReactionsTestUtilities.hpp @@ -15,6 +15,8 @@ #include "common/pmpl.hpp" #include "common/printers.hpp" #include "common/CArrayWrapper.hpp" +#include "constitutive/activity/Bdot.hpp" +#include "constitutive/ionicStrength/SpeciatedIonicStrength.hpp" #include "reactions/reactionsSystems/KineticReactions.hpp" #include @@ -66,6 +68,7 @@ void computeReactionRatesTest( PARAMS_DATA const & params, using KineticReactionsType = reactionsSystems::KineticReactions< REAL_TYPE, int, int, + Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > >, LOGE_CONCENTRATION >; static constexpr int numSpecies = PARAMS_DATA::numSpecies(); @@ -164,6 +167,7 @@ void computeSpeciesRatesTest( PARAMS_DATA const & params, using KineticReactionsType = reactionsSystems::KineticReactions< REAL_TYPE, int, int, + Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > >, LOGE_CONCENTRATION >; static constexpr int numSpecies = PARAMS_DATA::numSpecies(); @@ -242,6 +246,7 @@ void timeStepTest( PARAMS_DATA const & params, using KineticReactionsType = reactionsSystems::KineticReactions< REAL_TYPE, int, int, + Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > >, LOGE_CONCENTRATION >; static constexpr int numSpecies = PARAMS_DATA::numSpecies(); diff --git a/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp b/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp index 7426c03..0bbd7d4 100644 --- a/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp +++ b/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp @@ -29,6 +29,7 @@ namespace unitTest_utilities //****************************************************************************** template< typename REAL_TYPE, bool LOGE_CONCENTRATION, + typename ACTIVITY_MODEL, typename PARAMS_DATA > void timeStepTest( PARAMS_DATA const & params, REAL_TYPE const dt, @@ -53,10 +54,12 @@ void timeStepTest( PARAMS_DATA const & params, using MixedReactionsType = reactionsSystems::MixedEquilibriumKineticReactions< REAL_TYPE, int, int, + ACTIVITY_MODEL, LOGE_CONCENTRATION >; using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< REAL_TYPE, int, - int >; + int, + ACTIVITY_MODEL >; // constexpr int numSpecies = PARAMS_DATA::numSpecies(); static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); From 806547dc68f36e61309c124d5f53e7aaf84638da Mon Sep 17 00:00:00 2001 From: Randolph Settgast Date: Thu, 8 Jan 2026 17:34:55 -0800 Subject: [PATCH 03/19] testKineticReactions is function with activity...need updated answers to compare with --- src/constitutive/activity/Identity.hpp | 12 +- src/reactions/exampleSystems/BulkGeneric.hpp | 28 ++++- .../unitTests/testKineticReactions.cpp | 114 ++++++++++++------ .../reactionsSystems/KineticReactions.hpp | 14 +++ .../KineticReactions_impl.hpp | 25 ++-- .../kineticReactionsTestUtilities.hpp | 57 +++++---- 6 files changed, 176 insertions(+), 74 deletions(-) diff --git a/src/constitutive/activity/Identity.hpp b/src/constitutive/activity/Identity.hpp index ea61d33..18a47bc 100644 --- a/src/constitutive/activity/Identity.hpp +++ b/src/constitutive/activity/Identity.hpp @@ -24,15 +24,21 @@ class Identity using RealType = REAL_TYPE; using IndexType = INDEX_TYPE; + struct Params + { + HPCREACT_HOST_DEVICE static constexpr IndexType numSpecies() { return IONIC_STRENGTH_TYPE::Params::numSpecies(); } + }; + template< typename ARRAY_1D_TO_CONST, - typename ARRAY_1D > + typename ARRAY_1D, + typename PARAMS > static inline HPCREACT_HOST_DEVICE void - calculateActivities( IONIC_STRENGTH_TYPE::PARAMS const & params, + calculateActivities( PARAMS const & , ARRAY_1D_TO_CONST const & speciesConcentrations, ARRAY_1D & activities ) { - constexpr IndexType numSpecies = params.numSpecies(); + constexpr IndexType numSpecies = PARAMS::numSpecies(); for( IndexType i=0; i; +using simpleKineticParamsType = reactionsSystems::KineticReactionsParameters< double, int, int, 5, 2 >; constexpr -simpleKineticTestType +simpleKineticParamsType simpleKineticTestRateParams = { // stoichiometric matrix @@ -64,13 +67,30 @@ simpleKineticTestRateParams = { 1.0, 1.0 }, // Use the forward and reverse to calculate the kinetic reaction rates 0 +}; + +using simpleIonicStrengthType = SpeciatedIonicStrength< double, int, 5 >; +using simpleActivityParamsType = Bdot< double, int, simpleIonicStrengthType >::Params; +constexpr +simpleActivityParamsType +simpleActivityTestParams = +{ + // species charge + {{ 2.0, -1.0, 1.0, 0.0, -1.0 }}, + // ion size parameter + { 4.0, 3.5, 3.5, 3.5, 3.5 }, + // bdot parameter + { 0.1, 0.1, 0.1, 0.0, 0.1 } }; -using simpleTestType = reactionsSystems::MixedReactionsParameters< double, int, int, 5, 2, 2 >; +Identity< double, int, simpleIonicStrengthType >::Params simpleIdentityActivityTestParams = {}; + + +using simpleMixedParamsType = reactionsSystems::MixedReactionsParameters< double, int, int, 5, 2, 2 >; constexpr -simpleTestType +simpleMixedParamsType simpleTestRateParams = { // stoichiometric matrix diff --git a/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp b/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp index 7c5bbdc..ad720f8 100644 --- a/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp +++ b/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp @@ -13,6 +13,10 @@ #include "reactions/unitTestUtilities/kineticReactionsTestUtilities.hpp" #include "../BulkGeneric.hpp" +#include "constitutive/activity/Bdot.hpp" +#include "constitutive/activity/Identity.hpp" +#include "constitutive/ionicStrength/SpeciatedIonicStrength.hpp" + #include @@ -23,27 +27,69 @@ using namespace hpcReact::unitTest_utilities; //****************************************************************************** TEST( testKineticReactions, computeReactionRatesTest_simpleKineticTestRateParams ) { + using IonicStrengthType = bulkGeneric::simpleIonicStrengthType; + double const initialSpeciesConcentration[] = { 1.0, 1.0e-16, 0.5, 1.0, 1.0e-16 }; double const surfaceArea[] = { 0.0, 0.0 }; - double const expectedReactionRates[] = { 1.0, 0.25 }; - double const expectedReactionRatesDerivatives[][5] = - { { 2.0, -0.5, 0.0, 0.0, 0.0 }, - { 0.0, 0.0, 0.5, 0.25, 0.0 } }; - computeReactionRatesTest< double, false >( bulkGeneric::simpleKineticTestRateParams, - initialSpeciesConcentration, - surfaceArea, // No use. Just to pass something here - expectedReactionRates, - expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, true >( bulkGeneric::simpleKineticTestRateParams, - initialSpeciesConcentration, - surfaceArea, // No use. Just to pass something here - expectedReactionRates, - expectedReactionRatesDerivatives ); + + { + using ActivityType = Identity< double, int, IonicStrengthType >; + double const expectedReactionRates[] = { 1.0, 0.25 }; + double const expectedReactionRatesDerivatives[][5] = + { { 2.0, -0.5, 0.0, 0.0, 0.0 }, + { 0.0, 0.0, 0.5, 0.25, 0.0 } }; + + computeReactionRatesTest< double, + false, + ActivityType >( bulkGeneric::simpleKineticTestRateParams, + bulkGeneric::simpleIdentityActivityTestParams, + initialSpeciesConcentration, + surfaceArea, // No use. Just to pass something here + expectedReactionRates, + expectedReactionRatesDerivatives ); + computeReactionRatesTest< double, + true, + ActivityType >( bulkGeneric::simpleKineticTestRateParams, + bulkGeneric::simpleIdentityActivityTestParams, + initialSpeciesConcentration, + surfaceArea, // No use. Just to pass something here + expectedReactionRates, + expectedReactionRatesDerivatives ); + } + { + using ActivityType = Bdot< double, int, IonicStrengthType >; + double const expectedReactionRates[] = { 1.0, 0.25 }; + double const expectedReactionRatesDerivatives[][5] = + { { 2.0, -0.5, 0.0, 0.0, 0.0 }, + { 0.0, 0.0, 0.5, 0.25, 0.0 } }; + + computeReactionRatesTest< double, + false, + ActivityType >( bulkGeneric::simpleKineticTestRateParams, + bulkGeneric::simpleActivityTestParams, + initialSpeciesConcentration, + surfaceArea, // No use. Just to pass something here + expectedReactionRates, + expectedReactionRatesDerivatives ); + computeReactionRatesTest< double, + true, + ActivityType >( bulkGeneric::simpleKineticTestRateParams, + bulkGeneric::simpleActivityTestParams, + initialSpeciesConcentration, + surfaceArea, // No use. Just to pass something here + expectedReactionRates, + expectedReactionRatesDerivatives ); + } + + } TEST( testKineticReactions, computeSpeciesRatesTest_simpleKineticTestRateParams ) { + using IonicStrengthType = bulkGeneric::simpleIonicStrengthType; + using ActivityType = Identity< double, int, IonicStrengthType >; + double const initialSpeciesConcentration[5] = { 1.0, 1.0e-16, 0.5, 1.0, 1.0e-16 }; double const expectedSpeciesRates[5] = { -2.0, 1.0, 0.75, -0.25, 0.5 }; double const expectedSpeciesRatesDerivatives[5][5] = { { -4.0, 1.0, 0.0, 0.0, 0.0 }, @@ -52,12 +98,18 @@ TEST( testKineticReactions, computeSpeciesRatesTest_simpleKineticTestRateParams { 0.0, 0.0, -0.5, -0.25, 0.0 }, { 0.0, 0.0, 1.0, 0.5, 0.0 } }; - computeSpeciesRatesTest< double, false >( bulkGeneric::simpleKineticTestRateParams, + computeSpeciesRatesTest< double, + false, + ActivityType >( bulkGeneric::simpleKineticTestRateParams, + bulkGeneric::simpleIdentityActivityTestParams, initialSpeciesConcentration, expectedSpeciesRates, expectedSpeciesRatesDerivatives ); - computeSpeciesRatesTest< double, true >( bulkGeneric::simpleKineticTestRateParams, + computeSpeciesRatesTest< double, + true, + ActivityType >( bulkGeneric::simpleKineticTestRateParams, + bulkGeneric::simpleIdentityActivityTestParams, initialSpeciesConcentration, expectedSpeciesRates, expectedSpeciesRatesDerivatives ); @@ -65,24 +117,18 @@ TEST( testKineticReactions, computeSpeciesRatesTest_simpleKineticTestRateParams } -TEST( testKineticReactions, testTimeStep ) -{ - double const initialSpeciesConcentration[5] = { 1.0, 1.0e-16, 0.5, 1.0, 1.0e-16 }; - double const expectedSpeciesConcentrations[5] = { 3.92138293924124e-01, 3.03930853037938e-01, 5.05945480771998e-01, 7.02014627734060e-01, 5.95970744531880e-01 }; - - timeStepTest< double, false >( bulkGeneric::simpleKineticTestRateParams, - 2.0, - 10, - initialSpeciesConcentration, - expectedSpeciesConcentrations ); - - // ln(c) as the primary variable results in a singular system. - // timeStepTest< double, true >( simpleKineticTestRateParams, - // 2.0, - // 10, - // initialSpeciesConcentration, - // expectedSpeciesConcentrations ); -} +// TEST( testKineticReactions, testTimeStep ) +// { +// double const initialSpeciesConcentration[5] = { 1.0, 1.0e-16, 0.5, 1.0, 1.0e-16 }; +// double const expectedSpeciesConcentrations[5] = { 3.92138293924124e-01, 3.03930853037938e-01, 5.05945480771998e-01, 7.02014627734060e-01, 5.95970744531880e-01 }; + +// timeStepTest< double, false >( bulkGeneric::simpleKineticTestRateParams, +// 2.0, +// 10, +// initialSpeciesConcentration, +// expectedSpeciesConcentrations ); + +// } int main( int argc, char * * argv ) { diff --git a/src/reactions/reactionsSystems/KineticReactions.hpp b/src/reactions/reactionsSystems/KineticReactions.hpp index 4c6a3d7..b53aad1 100644 --- a/src/reactions/reactionsSystems/KineticReactions.hpp +++ b/src/reactions/reactionsSystems/KineticReactions.hpp @@ -63,12 +63,14 @@ class KineticReactions static HPCREACT_HOST_DEVICE inline void computeReactionRates( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D & reactionRates, ARRAY_2D & reactionRatesDerivatives ) { computeReactionRates_impl< PARAMS_DATA, true >( temperature, params, + activityParams, speciesConcentration, reactionRates, reactionRatesDerivatives ); @@ -90,12 +92,14 @@ class KineticReactions static HPCREACT_HOST_DEVICE inline void computeReactionRates( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D & reactionRates ) { REAL_TYPE reactionRatesDerivatives[PARAMS_DATA::numReactions()][PARAMS_DATA::numSpecies()] = { {0.0} }; computeReactionRates_impl< PARAMS_DATA, false >( temperature, params, + activityParams, speciesConcentration, reactionRates, reactionRatesDerivatives ); @@ -128,6 +132,7 @@ class KineticReactions static HPCREACT_HOST_DEVICE inline void computeReactionRates( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D_SA const & surfaceArea, ARRAY_1D & reactionRates, @@ -137,6 +142,7 @@ class KineticReactions { computeReactionRates_impl< PARAMS_DATA, true >( temperature, params, + activityParams, speciesConcentration, reactionRates, reactionRatesDerivatives ); @@ -145,6 +151,7 @@ class KineticReactions { computeReactionRatesQuotient_impl< PARAMS_DATA, true >( temperature, params, + activityParams, speciesConcentration, surfaceArea, reactionRates, @@ -164,12 +171,14 @@ class KineticReactions static HPCREACT_HOST_DEVICE inline void computeSpeciesRates( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D & speciesRates, ARRAY_2D & speciesRatesDerivatives ) { computeSpeciesRates_impl< PARAMS_DATA, true >( temperature, params, + activityParams, speciesConcentration, speciesRates, speciesRatesDerivatives ); @@ -191,12 +200,14 @@ class KineticReactions static HPCREACT_HOST_DEVICE inline void computeSpeciesRates( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D & speciesRates ) { char speciesRatesDerivatives; computeSpeciesRates_impl< PARAMS_DATA, false >( temperature, params, + activityParams, speciesConcentration, speciesRates, speciesRatesDerivatives ); @@ -271,6 +282,7 @@ class KineticReactions static HPCREACT_HOST_DEVICE void computeReactionRates_impl( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D & reactionRates, ARRAY_2D & reactionRatesDerivatives ); @@ -300,6 +312,7 @@ class KineticReactions static HPCREACT_HOST_DEVICE void computeReactionRatesQuotient_impl( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D_SA const & surfaceArea, ARRAY_1D & reactionRates, @@ -326,6 +339,7 @@ class KineticReactions static HPCREACT_HOST_DEVICE void computeSpeciesRates_impl( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D & speciesRates, ARRAY_2D & speciesRatesDerivatives ); diff --git a/src/reactions/reactionsSystems/KineticReactions_impl.hpp b/src/reactions/reactionsSystems/KineticReactions_impl.hpp index 8307036..d8242f3 100644 --- a/src/reactions/reactionsSystems/KineticReactions_impl.hpp +++ b/src/reactions/reactionsSystems/KineticReactions_impl.hpp @@ -49,6 +49,7 @@ KineticReactions< REAL_TYPE, LOGE_CONCENTRATION >::computeReactionRates_impl( RealType const &, //temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D & reactionRates, ARRAY_2D & reactionRatesDerivatives ) @@ -68,11 +69,16 @@ KineticReactions< REAL_TYPE, { expSpeciesConcentration[i] = exp( speciesConcentration[i] ); } - ACTIVITY_MODEL::calculateActivities( typename ACTIVITY_MODEL::Params(), expSpeciesConcentration, activities ); + ACTIVITY_MODEL::calculateActivities( activityParams, expSpeciesConcentration, activities ); + for( INT_TYPE i=0; i::computeReactionRatesQuotient_impl( RealType const &, //temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D_SA const & surfaceArea, ARRAY_1D & reactionRates, @@ -251,11 +258,11 @@ KineticReactions< REAL_TYPE, { expSpeciesConcentration[i] = exp( speciesConcentration[i] ); } - ACTIVITY_MODEL::calculateActivities( typename ACTIVITY_MODEL::Params(), expSpeciesConcentration, activities ); + ACTIVITY_MODEL::calculateActivities( activityParams, expSpeciesConcentration, activities ); } else { - ACTIVITY_MODEL::calculateActivities( typename ACTIVITY_MODEL::Params(), speciesConcentration, activities ); + ACTIVITY_MODEL::calculateActivities( activityParams, speciesConcentration, activities ); } // loop over each reaction @@ -348,6 +355,7 @@ KineticReactions< REAL_TYPE, LOGE_CONCENTRATION >::computeSpeciesRates_impl( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D & speciesRates, ARRAY_2D & speciesRatesDerivatives ) @@ -360,9 +368,12 @@ KineticReactions< REAL_TYPE, HPCREACT_UNUSED_VAR( speciesRatesDerivatives ); } - - - computeReactionRates< PARAMS_DATA >( temperature, params, speciesConcentration, reactionRates, reactionRatesDerivatives ); + computeReactionRates< PARAMS_DATA >( temperature, + params, + activityParams, + speciesConcentration, + reactionRates, + reactionRatesDerivatives ); for( IntType i = 0; i < PARAMS_DATA::numSpecies(); ++i ) { diff --git a/src/reactions/unitTestUtilities/kineticReactionsTestUtilities.hpp b/src/reactions/unitTestUtilities/kineticReactionsTestUtilities.hpp index 46addd3..74697e1 100644 --- a/src/reactions/unitTestUtilities/kineticReactionsTestUtilities.hpp +++ b/src/reactions/unitTestUtilities/kineticReactionsTestUtilities.hpp @@ -15,8 +15,6 @@ #include "common/pmpl.hpp" #include "common/printers.hpp" #include "common/CArrayWrapper.hpp" -#include "constitutive/activity/Bdot.hpp" -#include "constitutive/ionicStrength/SpeciatedIonicStrength.hpp" #include "reactions/reactionsSystems/KineticReactions.hpp" #include @@ -58,21 +56,23 @@ struct ComputeReactionRatesTestData template< typename REAL_TYPE, bool LOGE_CONCENTRATION, - typename PARAMS_DATA > -void computeReactionRatesTest( PARAMS_DATA const & params, - REAL_TYPE const (&initialSpeciesConcentration)[PARAMS_DATA::numSpecies()], - REAL_TYPE const (&surfaceArea)[PARAMS_DATA::numReactions()], - REAL_TYPE const (&expectedReactionRates)[PARAMS_DATA::numReactions()], - REAL_TYPE const (&expectedReactionRatesDerivatives)[PARAMS_DATA::numReactions()][PARAMS_DATA::numSpecies()] ) + typename ACTIVITY_MODEL, + typename KINETIC_PARAMS_DATA > +void computeReactionRatesTest( KINETIC_PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, + REAL_TYPE const (&initialSpeciesConcentration)[KINETIC_PARAMS_DATA::numSpecies()], + REAL_TYPE const (&surfaceArea)[KINETIC_PARAMS_DATA::numReactions()], + REAL_TYPE const (&expectedReactionRates)[KINETIC_PARAMS_DATA::numReactions()], + REAL_TYPE const (&expectedReactionRatesDerivatives)[KINETIC_PARAMS_DATA::numReactions()][KINETIC_PARAMS_DATA::numSpecies()] ) { using KineticReactionsType = reactionsSystems::KineticReactions< REAL_TYPE, int, int, - Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > >, + ACTIVITY_MODEL, LOGE_CONCENTRATION >; - static constexpr int numSpecies = PARAMS_DATA::numSpecies(); - static constexpr int numReactions = PARAMS_DATA::numReactions(); + static constexpr int numSpecies = KINETIC_PARAMS_DATA::numSpecies(); + static constexpr int numReactions = KINETIC_PARAMS_DATA::numReactions(); double const temperature = 298.15; ComputeReactionRatesTestData< numReactions, numSpecies > data; @@ -105,10 +105,11 @@ void computeReactionRatesTest( PARAMS_DATA const & params, } - pmpl::genericKernelWrapper( 1, &data, [params, temperature] HPCREACT_DEVICE ( auto * const dataCopy ) + pmpl::genericKernelWrapper( 1, &data, [params, temperature, activityParams] HPCREACT_DEVICE ( auto * const dataCopy ) { KineticReactionsType::computeReactionRates( temperature, params, + activityParams, dataCopy->speciesConcentration, dataCopy->surfaceArea, dataCopy->reactionRates, @@ -157,20 +158,22 @@ struct ComputeSpeciesRatesTestData template< typename REAL_TYPE, bool LOGE_CONCENTRATION, - typename PARAMS_DATA > -void computeSpeciesRatesTest( PARAMS_DATA const & params, - REAL_TYPE const (&initialSpeciesConcentration)[PARAMS_DATA::numSpecies()], - REAL_TYPE const (&expectedSpeciesRates)[PARAMS_DATA::numSpecies()], - REAL_TYPE const (&expectedSpeciesRatesDerivatives)[PARAMS_DATA::numSpecies()][PARAMS_DATA::numSpecies()] ) + typename ACTIVITY_MODEL, + typename KINETIC_PARAMS_DATA > +void computeSpeciesRatesTest( KINETIC_PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, + REAL_TYPE const (&initialSpeciesConcentration)[KINETIC_PARAMS_DATA::numSpecies()], + REAL_TYPE const (&expectedSpeciesRates)[KINETIC_PARAMS_DATA::numSpecies()], + REAL_TYPE const (&expectedSpeciesRatesDerivatives)[KINETIC_PARAMS_DATA::numSpecies()][KINETIC_PARAMS_DATA::numSpecies()] ) { using KineticReactionsType = reactionsSystems::KineticReactions< REAL_TYPE, int, int, - Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > >, + ACTIVITY_MODEL, LOGE_CONCENTRATION >; - static constexpr int numSpecies = PARAMS_DATA::numSpecies(); + static constexpr int numSpecies = KINETIC_PARAMS_DATA::numSpecies(); double const temperature = 298.15; ComputeSpeciesRatesTestData< numSpecies > data; @@ -190,10 +193,11 @@ void computeSpeciesRatesTest( PARAMS_DATA const & params, } } - pmpl::genericKernelWrapper( 1, &data, [params, temperature] HPCREACT_DEVICE ( auto * const dataCopy ) + pmpl::genericKernelWrapper( 1, &data, [params, temperature, activityParams] HPCREACT_DEVICE ( auto * const dataCopy ) { KineticReactionsType::computeSpeciesRates( temperature, params, + activityParams, dataCopy->speciesConcentration, dataCopy->speciesRates, dataCopy->speciesRatesDerivatives ); @@ -236,20 +240,21 @@ struct TimeStepTestData template< typename REAL_TYPE, bool LOGE_CONCENTRATION, - typename PARAMS_DATA > -void timeStepTest( PARAMS_DATA const & params, + typename ACTIVITY_MODEL, + typename KINETIC_PARAMS_DATA > +void timeStepTest( KINETIC_PARAMS_DATA const & params, REAL_TYPE const dt, int const numSteps, - REAL_TYPE const (&initialSpeciesConcentration)[PARAMS_DATA::numSpecies()], - REAL_TYPE const (&expectedSpeciesConcentrations)[PARAMS_DATA::numSpecies()] ) + REAL_TYPE const (&initialSpeciesConcentration)[KINETIC_PARAMS_DATA::numSpecies()], + REAL_TYPE const (&expectedSpeciesConcentrations)[KINETIC_PARAMS_DATA::numSpecies()] ) { using KineticReactionsType = reactionsSystems::KineticReactions< REAL_TYPE, int, int, - Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > >, + ACTIVITY_MODEL, LOGE_CONCENTRATION >; - static constexpr int numSpecies = PARAMS_DATA::numSpecies(); + static constexpr int numSpecies = KINETIC_PARAMS_DATA::numSpecies(); double const temperature = 298.15; TimeStepTestData< numSpecies > data; From 60498c3bd4b20af69922f6de8ff92c1b787250e5 Mon Sep 17 00:00:00 2001 From: Randolph Settgast Date: Mon, 12 Jan 2026 14:13:14 -0800 Subject: [PATCH 04/19] wip --- src/constitutive/activity/Bdot.hpp | 5 +- src/reactions/exampleSystems/BulkGeneric.hpp | 1 + src/reactions/exampleSystems/ChainGeneric.hpp | 22 ++++ .../unitTests/testGenericChainReactions.cpp | 13 +- src/reactions/geochemistry/Carbonate.hpp | 85 ++++++++++++ .../testGeochemicalKineticReactions.cpp | 124 +++++++++++------- 6 files changed, 195 insertions(+), 55 deletions(-) diff --git a/src/constitutive/activity/Bdot.hpp b/src/constitutive/activity/Bdot.hpp index 57c37da..2ac61e2 100644 --- a/src/constitutive/activity/Bdot.hpp +++ b/src/constitutive/activity/Bdot.hpp @@ -11,6 +11,7 @@ #pragma once #include "DebyeHuckel.hpp" +#include "common/CArrayWrapper.hpp" namespace hpcReact { @@ -28,8 +29,8 @@ class Bdot struct Params : public IONIC_STRENGTH_TYPE::Params { - RealType m_ionSizeParameter[IONIC_STRENGTH_TYPE::Params::numSpecies()]; - RealType m_bdotParameter[IONIC_STRENGTH_TYPE::Params::numSpecies()]; + CArrayWrapper m_ionSizeParameter; + CArrayWrapper m_bdotParameter; }; diff --git a/src/reactions/exampleSystems/BulkGeneric.hpp b/src/reactions/exampleSystems/BulkGeneric.hpp index 7b157ab..3ea4d13 100644 --- a/src/reactions/exampleSystems/BulkGeneric.hpp +++ b/src/reactions/exampleSystems/BulkGeneric.hpp @@ -72,6 +72,7 @@ simpleKineticTestRateParams = using simpleIonicStrengthType = SpeciatedIonicStrength< double, int, 5 >; using simpleActivityParamsType = Bdot< double, int, simpleIonicStrengthType >::Params; + constexpr simpleActivityParamsType simpleActivityTestParams = diff --git a/src/reactions/exampleSystems/ChainGeneric.hpp b/src/reactions/exampleSystems/ChainGeneric.hpp index 8b0acd8..bf082c0 100644 --- a/src/reactions/exampleSystems/ChainGeneric.hpp +++ b/src/reactions/exampleSystems/ChainGeneric.hpp @@ -12,6 +12,9 @@ #pragma once #include "../reactionsSystems/Parameters.hpp" +#include "constitutive/ionicStrength/SpeciatedIonicStrength.hpp" +#include "constitutive/activity/Bdot.hpp" +#include "constitutive/activity/Identity.hpp" namespace hpcReact { @@ -63,6 +66,25 @@ namespace ChainGeneric 0 // Use the forward and reverse to calculate the kinetic reaction rates }; + using serialAllKineticIonicStrengthType = SpeciatedIonicStrength< double, int, 3 >; + + using serialAllKineticActivityParamsType = Bdot< double, int, serialAllKineticIonicStrengthType >::Params; + + constexpr + serialAllKineticActivityParamsType + serialAllKineticActivityParams = + { + // species charge + {{ 0.0, 0.0, 0.0 }}, + // ion size parameter + { 3.5, 3.5, 3.5 }, + // bdot parameter + { 0.0, 0.0, 0.0 } + }; + + Identity< double, int, serialAllKineticIonicStrengthType >::Params serialAllKineticIdentityActivityParams = {}; + + // *****UNCRUSTIFY-ON****** } // namespace ChainGeneric } // namespace hpcReact diff --git a/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp b/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp index 6e0f9a5..5fded7d 100644 --- a/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp +++ b/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp @@ -21,6 +21,9 @@ TEST( testChainGenericKineticReactions, computeReactionRatesTest_chainReactionPa { using namespace hpcReact::ChainGeneric; + using IonicStrengthType = ChainGeneric::serialAllKineticIonicStrengthType; + using ActivityType = Identity< double, int, IonicStrengthType >; + double const initialSpeciesConcentration[] = { 1.0, // C1 @@ -44,12 +47,18 @@ TEST( testChainGenericKineticReactions, computeReactionRatesTest_chainReactionPa { { 0.05, 0.0, 0.0 }, { 0.0, 0.03, 0.0 }, { 0.0, 0.0, 0.02 } }; - computeReactionRatesTest< double, false >( serialAllKineticParams.kineticReactionsParameters(), + computeReactionRatesTest< double, + false, + ActivityType >( serialAllKineticParams.kineticReactionsParameters(), + ChainGeneric::serialAllKineticIdentityActivityParams, initialSpeciesConcentration, surfaceArea, // No use. Just to pass something here expectedReactionRates, expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, true >( serialAllKineticParams.kineticReactionsParameters(), + computeReactionRatesTest< double, + true, + ActivityType >( serialAllKineticParams.kineticReactionsParameters(), + ChainGeneric::serialAllKineticIdentityActivityParams, initialSpeciesConcentration, surfaceArea, // No use. Just to pass something here expectedReactionRates, diff --git a/src/reactions/geochemistry/Carbonate.hpp b/src/reactions/geochemistry/Carbonate.hpp index 52ae3ab..9b4b9f6 100644 --- a/src/reactions/geochemistry/Carbonate.hpp +++ b/src/reactions/geochemistry/Carbonate.hpp @@ -12,6 +12,9 @@ #pragma once #include "../reactionsSystems/Parameters.hpp" +#include "constitutive/ionicStrength/SpeciatedIonicStrength.hpp" +#include "constitutive/activity/Bdot.hpp" +#include "constitutive/activity/Identity.hpp" namespace hpcReact { @@ -107,15 +110,97 @@ constexpr CArrayWrapper mobileSpeciesFlag = 1 // CaCO3 + H+ = Ca+2 + HCO3- }; + + + + +constexpr CArrayWrapper speciesCharge = + { -1.0, // OH- + 0.0, // CO2(aq) + -2.0, // CO3-2 + 1.0, // CaHCO3+ + 0.0, // CaSO4(aq) + 1.0, // CaCl+ + 0.0, // CaCl2(aq) + 0.0, // MgSO4(aq) + -1.0, // NaSO4- + 0.0, // CaCO3(aq) + 1.0, // H+ + -1.0, // HCO3- + 2.0, // Ca+2 + -2.0, // SO4-2 + -1.0, // Cl- + 2.0, // Mg+2 + 1.0 // Na+ + }; + + constexpr CArrayWrapper ionSize = + { + 3.5, // OH- (from H2O = OH- + H+, -gamma 3.5 0.0) + 0.0, // CO2(aq) (neutral, no -gamma; typically gamma ≈ 1) + 5.4, // CO3-2 + 5.4, // CaHCO3+ + 0.0, // CaSO4(aq) (neutral) + 0.0, // CaCl+ (no -gamma in phreeqc.dat) + 0.0, // CaCl2(aq) (neutral) + 0.0, // MgSO4(aq) (neutral) + 0.0, // NaSO4- (no -gamma in phreeqc.dat) + 0.0, // CaCO3(aq) (neutral) + 9.0, // H+ + 5.4, // HCO3- (from CO3-2 + H+ = HCO3-, -gamma 5.4 0.0) + 5.0, // Ca+2 + 5.0, // SO4-2 + 3.5, // Cl- + 5.5, // Mg+2 + 4.0 // Na+ + }; + + constexpr CArrayWrapper bdotParameters = + { + 0.0, // OH- + 0.0, // CO2(aq) + 0.0, // CO3-2 + 0.0, // CaHCO3+ + 0.0, // CaSO4(aq) + 0.0, // CaCl+ + 0.0, // CaCl2(aq) + 0.0, // MgSO4(aq) + 0.0, // NaSO4- + 0.0, // CaCO3(aq) + 0.0, // H+ + 0.0, // HCO3- + 0.165, // Ca+2 + -0.040, // SO4-2 + 0.015, // Cl- + 0.200, // Mg+2 + 0.075 // Na+ + }; + + } using carbonateSystemAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, int, 17, 10, 0 >; using carbonateSystemAllEquilibriumType = reactionsSystems::MixedReactionsParameters< double, int, int, 17, 10, 10 >; using carbonateSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 16, 10, 9 >; +using carbonateIonicStrengthType = SpeciatedIonicStrength< double, int, 17 >; +using carbonateActivityType = Bdot< double, int, carbonateIonicStrengthType >; +using carbonateIdentityActivityType = Identity< double, int, carbonateIonicStrengthType >; + + constexpr carbonateSystemAllKineticType carbonateSystemAllKinetic( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates, carbonate::mobileSpeciesFlag, 0 ); constexpr carbonateSystemAllEquilibriumType carbonateSystemAllEquilibrium( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates, carbonate::mobileSpeciesFlag ); constexpr carbonateSystemType carbonateSystem( carbonate::stoichMatrixNosolid, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates, carbonate::mobileSpeciesFlag ); +constexpr carbonateActivityType::Params carbonateActivityParams = +{ + {carbonate::speciesCharge}, + carbonate::ionSize, + carbonate::bdotParameters +}; + + + +Identity< double, int, carbonateIonicStrengthType >::Params carbonateIdentityActivityParams = {}; // *****UNCRUSTIFY-ON****** } // namespace geochemistry diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp index 8c4e116..8235611 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp @@ -81,12 +81,21 @@ TEST( testKineticReactions, computeReactionRatesTest_carbonateSystemAllKinetic ) }; - computeReactionRatesTest< double, false >( carbonateSystemAllKinetic.kineticReactionsParameters(), + using ActivityType = carbonateIdentityActivityType; + + + computeReactionRatesTest< double, + false, + ActivityType >( carbonateSystemAllKinetic.kineticReactionsParameters(), + typename ActivityType::Params(), initialSpeciesConcentration, surfaceArea, // No use. Just to pass something here expectedReactionRates, expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, true >( carbonateSystemAllKinetic.kineticReactionsParameters(), + computeReactionRatesTest< double, + true, + ActivityType >( carbonateSystemAllKinetic.kineticReactionsParameters(), + typename ActivityType::Params(), initialSpeciesConcentration, surfaceArea, // No use. Just to pass something here expectedReactionRates, @@ -124,12 +133,20 @@ TEST( testKineticReactions, computeReactionRatesQuotientTest_carbonateSystem ) { 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.0877659574468075e-03, -3.0877659574468075e-03, -2.9999999999999997e-02, 0, 0, 0, 0 } }; - computeReactionRatesTest< double, false >( carbonateSystem.kineticReactionsParameters(), + using ActivityType = carbonateIdentityActivityType; + + computeReactionRatesTest< double, + false, + ActivityType >( carbonateSystem.kineticReactionsParameters(), + typename ActivityType::Params(), initialSpeciesConcentration, surfaceArea, expectedReactionRates, expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, true >( carbonateSystem.kineticReactionsParameters(), + computeReactionRatesTest< double, + true, + ActivityType >( carbonateSystem.kineticReactionsParameters(), + typename ActivityType::Params(), initialSpeciesConcentration, surfaceArea, expectedReactionRates, @@ -175,54 +192,59 @@ TEST( testKineticReactions, computeReactionRatesQuotientTest_carbonateSystem ) // } -TEST( testKineticReactions, testTimeStep_carbonateSystemAllKinetic ) -{ - double const initialSpeciesConcentration[17] = - { - 1.0e-16, // OH- - 1.0e-16, // CO2 - 1.0e-16, // CO3-2 - 1.0e-16, // CaHCO3+ - 1.0e-16, // CaSO4 - 1.0e-16, // CaCl+ - 1.0e-16, // CaCl2 - 1.0e-16, // MgSO4 - 1.0e-16, // NaSO4- - 1.0e-16, // CaCO3 - 3.76e-1, // H+ - 3.76e-1, // HCO3- - 3.87e-2, // Ca+2 - 3.21e-2, // SO4-2 - 1.89, // Cl- - 1.65e-2, // Mg+2 - 1.09 // Na+1 - }; +// TEST( testKineticReactions, testTimeStep_carbonateSystemAllKinetic ) +// { +// double const initialSpeciesConcentration[17] = +// { +// 1.0e-16, // OH- +// 1.0e-16, // CO2 +// 1.0e-16, // CO3-2 +// 1.0e-16, // CaHCO3+ +// 1.0e-16, // CaSO4 +// 1.0e-16, // CaCl+ +// 1.0e-16, // CaCl2 +// 1.0e-16, // MgSO4 +// 1.0e-16, // NaSO4- +// 1.0e-16, // CaCO3 +// 3.76e-1, // H+ +// 3.76e-1, // HCO3- +// 3.87e-2, // Ca+2 +// 3.21e-2, // SO4-2 +// 1.89, // Cl- +// 1.65e-2, // Mg+2 +// 1.09 // Na+1 +// }; - double const expectedSpeciesConcentrations[17] = - { 2.327841695586879e-11, // OH- - 0.37555955033916549, // CO2 - 3.956656978189456e-11, // CO3-2 - 6.739226982791492e-05, // CaHCO3+ - 5.298329882666738e-03, // CaSO4 - 5.844517547638333e-03, // CaCl+ - 1.277319392670652e-02, // CaCl2 - 6.618125707964991e-03, // MgSO4 - 1.769217213462983e-02, // NaSO4- - 1.065032288527957e-09, // CaCO3 - 4.396954721488358e-04, // H+ - 3.723009698453808e-04, // HCO3- - 1.471656530812871e-02, // Ca+2 - 2.491372274738741e-03, // SO4-2 - 1.858609094598949e+00, // Cl- - 9.881874292035110e-03, // Mg+2 - 1.072307827865370e+00 // Na+1 - }; +// double const expectedSpeciesConcentrations[17] = +// { 2.327841695586879e-11, // OH- +// 0.37555955033916549, // CO2 +// 3.956656978189456e-11, // CO3-2 +// 6.739226982791492e-05, // CaHCO3+ +// 5.298329882666738e-03, // CaSO4 +// 5.844517547638333e-03, // CaCl+ +// 1.277319392670652e-02, // CaCl2 +// 6.618125707964991e-03, // MgSO4 +// 1.769217213462983e-02, // NaSO4- +// 1.065032288527957e-09, // CaCO3 +// 4.396954721488358e-04, // H+ +// 3.723009698453808e-04, // HCO3- +// 1.471656530812871e-02, // Ca+2 +// 2.491372274738741e-03, // SO4-2 +// 1.858609094598949e+00, // Cl- +// 9.881874292035110e-03, // Mg+2 +// 1.072307827865370e+00 // Na+1 +// }; - timeStepTest< double, false >( carbonateSystemAllKinetic.kineticReactionsParameters(), - 10.0, - 10000, - initialSpeciesConcentration, - expectedSpeciesConcentrations ); +// using ActivityType = carbonateIdentityActivityType; + +// timeStepTest< double, +// false, +// ActivityType >( carbonateSystemAllKinetic.kineticReactionsParameters(), +// ActivityType::Params(), +// 10.0, +// 10000, +// initialSpeciesConcentration, +// expectedSpeciesConcentrations ); // ln(c) as the primary variable results in a singular system. // timeStepTest< double, true >( simpleKineticTestRateParams, @@ -230,7 +252,7 @@ TEST( testKineticReactions, testTimeStep_carbonateSystemAllKinetic ) // 10, // initialSpeciesConcentration, // expectedSpeciesConcentrations ); -} +//} int main( int argc, char * * argv ) { From 73861a1560bd8ecb316cd5f0a2bee3714a1de7a8 Mon Sep 17 00:00:00 2001 From: Randolph Settgast Date: Tue, 13 Jan 2026 09:01:18 -0800 Subject: [PATCH 05/19] change parameter specification approach --- src/reactions/exampleSystems/BulkGeneric.hpp | 89 +++++++----- src/reactions/exampleSystems/ChainGeneric.hpp | 91 ++++++------ .../exampleSystems/MoMasBenchmark.hpp | 132 ++++++++++-------- .../MixedEquilibriumKineticReactions.hpp | 9 ++ 4 files changed, 190 insertions(+), 131 deletions(-) diff --git a/src/reactions/exampleSystems/BulkGeneric.hpp b/src/reactions/exampleSystems/BulkGeneric.hpp index 3ea4d13..2550b1d 100644 --- a/src/reactions/exampleSystems/BulkGeneric.hpp +++ b/src/reactions/exampleSystems/BulkGeneric.hpp @@ -50,39 +50,52 @@ namespace bulkGeneric using simpleKineticParamsType = reactionsSystems::KineticReactionsParameters< double, int, int, 5, 2 >; -constexpr -simpleKineticParamsType -simpleKineticTestRateParams = -{ +constexpr CArrayWrapper< double, 2, 5 > simpleKineticStoichMatrix = +{ // stoichiometric matrix { { -2, 1, 1, 0, 0 }, { 0, 0, -1, -1, 2 } - }, - // forward rate constants - { 1.0, 0.5 }, - // reverse rate constants - { 1.0, 0.5 }, - // equilibrium constants - { 1.0, 1.0 }, - // Use the forward and reverse to calculate the kinetic reaction rates - 0 + } }; +constexpr CArrayWrapper< double, 2 > simpleKineticForwardRates = +{ 1.0, 0.5 }; + +constexpr CArrayWrapper< double, 2 > simpleKineticReverseRates = +{ 1.0, 0.5 }; + +constexpr CArrayWrapper< double, 2 > simpleKineticEquilibriumConstants = +{ 1.0, 1.0 }; + +constexpr simpleKineticParamsType simpleKineticTestRateParams( + simpleKineticStoichMatrix, + simpleKineticForwardRates, + simpleKineticReverseRates, + simpleKineticEquilibriumConstants, + 0 ); + using simpleIonicStrengthType = SpeciatedIonicStrength< double, int, 5 >; using simpleActivityParamsType = Bdot< double, int, simpleIonicStrengthType >::Params; -constexpr -simpleActivityParamsType -simpleActivityTestParams = +constexpr CArrayWrapper< double, 5 > simpleSpeciesCharge = +{ 2.0, -1.0, 1.0, 0.0, -1.0 }; + +constexpr CArrayWrapper< double, 5 > simpleIonSize = +{ 4.0, 3.5, 3.5, 3.5, 3.5 }; + +constexpr CArrayWrapper< double, 5 > simpleBdotParameters = +{ 0.1, 0.1, 0.1, 0.0, 0.1 }; + +constexpr simpleActivityParamsType simpleActivityTestParams = { // species charge - {{ 2.0, -1.0, 1.0, 0.0, -1.0 }}, + {{ simpleSpeciesCharge }}, // ion size parameter - { 4.0, 3.5, 3.5, 3.5, 3.5 }, + simpleIonSize, // bdot parameter - { 0.1, 0.1, 0.1, 0.0, 0.1 } + simpleBdotParameters }; Identity< double, int, simpleIonicStrengthType >::Params simpleIdentityActivityTestParams = {}; @@ -90,27 +103,35 @@ Identity< double, int, simpleIonicStrengthType >::Params simpleIdentityActivityT using simpleMixedParamsType = reactionsSystems::MixedReactionsParameters< double, int, int, 5, 2, 2 >; -constexpr -simpleMixedParamsType -simpleTestRateParams = -{ +constexpr CArrayWrapper< double, 2, 5 > simpleMixedStoichMatrix = +{ // stoichiometric matrix { { -2, 1, 1, 0, 0 }, { 0, 0, -1, -1, 2 } - }, - // equilibrium constants - { 1.0, 1.0 }, - // forward rate constants - { 1.0, 0.5 }, - // reverse rate constants - { 1.0, 0.5 }, - // flag of mobile secondary species - { 1, 1 }, - // Use the forward and reverse to calculate the kinetic reaction rates - 0 + } }; +constexpr CArrayWrapper< double, 2 > simpleMixedEquilibriumConstants = +{ 1.0, 1.0 }; + +constexpr CArrayWrapper< double, 2 > simpleMixedForwardRates = +{ 1.0, 0.5 }; + +constexpr CArrayWrapper< double, 2 > simpleMixedReverseRates = +{ 1.0, 0.5 }; + +constexpr CArrayWrapper< int, 2 > simpleMixedMobileSpeciesFlag = +{ 1, 1 }; + +constexpr simpleMixedParamsType simpleTestRateParams( + simpleMixedStoichMatrix, + simpleMixedEquilibriumConstants, + simpleMixedForwardRates, + simpleMixedReverseRates, + simpleMixedMobileSpeciesFlag, + 0 ); + // *****UNCRUSTIFY-ON****** } // namespace bulkGeneric } // namespace hpcReact diff --git a/src/reactions/exampleSystems/ChainGeneric.hpp b/src/reactions/exampleSystems/ChainGeneric.hpp index bf082c0..773ec56 100644 --- a/src/reactions/exampleSystems/ChainGeneric.hpp +++ b/src/reactions/exampleSystems/ChainGeneric.hpp @@ -24,62 +24,75 @@ namespace ChainGeneric using serialAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, int, 3, 3, 0 >; - constexpr serialAllKineticType serialAllKineticParams = + constexpr CArrayWrapper< double, 3, 3 > serialAllKineticStoichMatrix = { // Stoichiometric matrix [3 rows × 3 columns] // Columns 0–3 are primary species: {C1, C2, C3 } { - // C1 C2 C3 + // C1 C2 C3 { -1, 1, 0 }, // C1 = C2 { 0, -1, 1 }, // C2 = C3 - { 0, 0, -1 }, // C3 = - }, + { 0, 0, -1 }, // C3 = + } + }; - // Equilibrium constants K - { - 0, // C1 = C2 - 0, // C2 = C3 - 0 // C3 - }, - - // Forward rate constants - { - 0.05, // C1 = C2 - 0.03, // C2 = C3 - 0.02, // C3 - }, - - // Reverse rate constants - { - 0.0, // C1 = C2 - 0.0, // C2 = C3 - 0.0 // C3 - }, - - // Flag of mobile secondary species - { - 1, // C1 = C2 - 1, // C2 = C3 - 1 // C3 - }, - - 0 // Use the forward and reverse to calculate the kinetic reaction rates + constexpr CArrayWrapper< double, 3 > serialAllKineticEquilibriumConstants = + { + 0, // C1 = C2 + 0, // C2 = C3 + 0 // C3 + }; + + constexpr CArrayWrapper< double, 3 > serialAllKineticForwardRates = + { + 0.05, // C1 = C2 + 0.03, // C2 = C3 + 0.02 // C3 + }; + + constexpr CArrayWrapper< double, 3 > serialAllKineticReverseRates = + { + 0.0, // C1 = C2 + 0.0, // C2 = C3 + 0.0 // C3 + }; + + constexpr CArrayWrapper< int, 3 > serialAllKineticMobileSpeciesFlag = + { + 1, // C1 = C2 + 1, // C2 = C3 + 1 // C3 }; + constexpr serialAllKineticType serialAllKineticParams( + serialAllKineticStoichMatrix, + serialAllKineticEquilibriumConstants, + serialAllKineticForwardRates, + serialAllKineticReverseRates, + serialAllKineticMobileSpeciesFlag, + 0 ); + using serialAllKineticIonicStrengthType = SpeciatedIonicStrength< double, int, 3 >; using serialAllKineticActivityParamsType = Bdot< double, int, serialAllKineticIonicStrengthType >::Params; - constexpr - serialAllKineticActivityParamsType - serialAllKineticActivityParams = + constexpr CArrayWrapper< double, 3 > serialAllKineticSpeciesCharge = + { 0.0, 0.0, 0.0 }; + + constexpr CArrayWrapper< double, 3 > serialAllKineticIonSize = + { 3.5, 3.5, 3.5 }; + + constexpr CArrayWrapper< double, 3 > serialAllKineticBdotParameters = + { 0.0, 0.0, 0.0 }; + + constexpr serialAllKineticActivityParamsType serialAllKineticActivityParams = { // species charge - {{ 0.0, 0.0, 0.0 }}, + {{ serialAllKineticSpeciesCharge }}, // ion size parameter - { 3.5, 3.5, 3.5 }, + serialAllKineticIonSize, // bdot parameter - { 0.0, 0.0, 0.0 } + serialAllKineticBdotParameters }; Identity< double, int, serialAllKineticIonicStrengthType >::Params serialAllKineticIdentityActivityParams = {}; diff --git a/src/reactions/exampleSystems/MoMasBenchmark.hpp b/src/reactions/exampleSystems/MoMasBenchmark.hpp index c0c8f06..cef63e2 100644 --- a/src/reactions/exampleSystems/MoMasBenchmark.hpp +++ b/src/reactions/exampleSystems/MoMasBenchmark.hpp @@ -22,23 +22,24 @@ namespace MoMasBenchmark using easyCaseType = reactionsSystems::MixedReactionsParameters< double, int, int, 12, 7, 7 >; using mediumCaseType = reactionsSystems::MixedReactionsParameters< double, int, int, 14, 10, 9 >; - constexpr easyCaseType easyCaseParams = -{ - // Stoichiometric matrix [7 rows × 12 columns] - // Columns 0–6 are secondary species (must be -1 on the diagonal) - // Columns 7–11 are primary species: {X1, X2, X3, X4, S} + constexpr CArrayWrapper< double, 7, 12 > easyCaseStoichMatrix = { - // C1 C2 C3 C4 C5 CS1 CS2 | X1 X2 X3 X4 S - { -1, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0 }, // C1 = -X2 - { 0, -1, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0 }, // C2 = X2 + X3 - { 0, 0, -1, 0, 0, 0, 0, 0, -1, 0, 1, 0 }, // C3 = -X2 + X4 - { 0, 0, 0, -1, 0, 0, 0, 0, -4, 1, 3, 0 }, // C4 = -4X2 + X3 + 3X4 - { 0, 0, 0, 0, -1, 0, 0, 0, 4, 3, 1, 0 }, // C5 = 4X2 + 3X3 + X4 - { 0, 0, 0, 0, 0, -1, 0, 0, 3, 1, 0, 1 }, // CS1 = 3X2 + X3 + S - { 0, 0, 0, 0, 0, 0, -1, 0, -3, 0, 1, 2 } // CS2 = -3X2 + X4 + 2S - }, - - // Equilibrium constants K + // Stoichiometric matrix [7 rows × 12 columns] + // Columns 0–6 are secondary species (must be -1 on the diagonal) + // Columns 7–11 are primary species: {X1, X2, X3, X4, S} + { + // C1 C2 C3 C4 C5 CS1 CS2 | X1 X2 X3 X4 S + { -1, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0 }, // C1 = -X2 + { 0, -1, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0 }, // C2 = X2 + X3 + { 0, 0, -1, 0, 0, 0, 0, 0, -1, 0, 1, 0 }, // C3 = -X2 + X4 + { 0, 0, 0, -1, 0, 0, 0, 0, -4, 1, 3, 0 }, // C4 = -4X2 + X3 + 3X4 + { 0, 0, 0, 0, -1, 0, 0, 0, 4, 3, 1, 0 }, // C5 = 4X2 + 3X3 + X4 + { 0, 0, 0, 0, 0, -1, 0, 0, 3, 1, 0, 1 }, // CS1 = 3X2 + X3 + S + { 0, 0, 0, 0, 0, 0, -1, 0, -3, 0, 1, 2 } // CS2 = -3X2 + X4 + 2S + } + }; + + constexpr CArrayWrapper< double, 7 > easyCaseEquilibriumConstants = { 1.0e12, // C1 + X2 = inf 1.0, // C2 = X2 + X3 @@ -47,10 +48,10 @@ namespace MoMasBenchmark 1.0e-35, // C5 = 4X2 + 3X3 + X4 1.0e-6, // CS1 = 3X2 + X3 + S 1.0e1 // CS2 + 3X2 = + X4 + 2S - }, + }; - // Forward rate constants - { + constexpr CArrayWrapper< double, 7 > easyCaseForwardRates = + { 0.0, // C1 = -X2 0.0, // C2 = X2 + X3 0.0, // C3 = -X2 + X4 @@ -58,10 +59,10 @@ namespace MoMasBenchmark 0.0, // C5 = 4X2 + 3X3 + X4 0.0, // CS1 = 3X2 + X3 + S 0.0 // CS2 = -3X2 + X4 + 2S - }, + }; - // Reverse rate constants - { + constexpr CArrayWrapper< double, 7 > easyCaseReverseRates = + { 0.0, // C1 = -X2 0.0, // C2 = X2 + X3 0.0, // C3 = -X2 + X4 @@ -69,39 +70,47 @@ namespace MoMasBenchmark 0.0, // C5 = 4X2 + 3X3 + X4 0.0, // CS1 = 3X2 + X3 + S 0.0 // CS2 = -3X2 + X4 + 2S - }, + }; - // Flag of mobile secondary species - { 1, // C1 = -X2 + constexpr CArrayWrapper< int, 7 > easyCaseMobileSpeciesFlag = + { + 1, // C1 = -X2 1, // C2 = X2 + X3 1, // C3 = -X2 + X4 1, // C4 = -4X2 + X3 + 3X4 1, // C5 = 4X2 + 3X3 + X4 0, // CS1 = 3X2 + X3 + S 0 // CS2 = -3X2 + X4 + 2S - } -}; + }; -constexpr mediumCaseType mediumCaseParams = -{ - // Stoichiometric matrix [10 rows × 14 columns] - // Columns 0–8 are secondary species (must be -1 on the diagonal) - // Columns 9–13 are primary species: {X1, X2, X3, X4, S} + constexpr easyCaseType easyCaseParams( + easyCaseStoichMatrix, + easyCaseEquilibriumConstants, + easyCaseForwardRates, + easyCaseReverseRates, + easyCaseMobileSpeciesFlag ); + + constexpr CArrayWrapper< double, 10, 14 > mediumCaseStoichMatrix = { - // C1 C2 C3 C4 C5 C6 C7 CS1 CS2 | X1 X2 X3 X4 S - { -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0 }, // C1 = -X2 - { 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0 }, // C2 = X2 + X3 - { 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, -1, 0, 1, 0 }, // C3 = -X2 + X4 - { 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, -4, 1, 3, 0 }, // C4 = -4X2 + X3 + 3X4 - { 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 4, 3, 1, 0 }, // C5 = 4X2 + 3X3 + X4 - { 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 10, 3, 0, 0 }, // C6 = 10X2 + 3X3 - { 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, -8, 0, 2, 0 }, // C7 = -8X2 + 2X4 - { 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 3, 1, 0, 1 }, // CS1 = 3X2 + X3 + S - { 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, -3, 0, 1, 2 }, // CS2 = -3X2 + X4 + 2S - { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3, 0, 1, 0 }, // Cc = -3X2 + X4 (kinetic) - }, - - // Equilibrium constants K + // Stoichiometric matrix [10 rows × 14 columns] + // Columns 0–8 are secondary species (must be -1 on the diagonal) + // Columns 9–13 are primary species: {X1, X2, X3, X4, S} + { + // C1 C2 C3 C4 C5 C6 C7 CS1 CS2 | X1 X2 X3 X4 S + { -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0 }, // C1 = -X2 + { 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0 }, // C2 = X2 + X3 + { 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, -1, 0, 1, 0 }, // C3 = -X2 + X4 + { 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, -4, 1, 3, 0 }, // C4 = -4X2 + X3 + 3X4 + { 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 4, 3, 1, 0 }, // C5 = 4X2 + 3X3 + X4 + { 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 10, 3, 0, 0 }, // C6 = 10X2 + 3X3 + { 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, -8, 0, 2, 0 }, // C7 = -8X2 + 2X4 + { 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 3, 1, 0, 1 }, // CS1 = 3X2 + X3 + S + { 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, -3, 0, 1, 2 }, // CS2 = -3X2 + X4 + 2S + { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3, 0, 1, 0 }, // Cc = -3X2 + X4 (kinetic) + } + }; + + constexpr CArrayWrapper< double, 10 > mediumCaseEquilibriumConstants = { 1.0e12, // C1 + X2 = inf 1.0, // C2 = X2 + X3 @@ -113,10 +122,10 @@ constexpr mediumCaseType mediumCaseParams = 1.0e-6, // CS1 = 3X2 + X3 + S 1.0e1, // CS2 + 3X2 = X4 + 2S 5 // Cc + 3X2 = X4 (kinetic) - }, + }; - // Forward rate constants - { + constexpr CArrayWrapper< double, 10 > mediumCaseForwardRates = + { 0.0, // C1 = -X2 0.0, // C2 = X2 + X3 0.0, // C3 = -X2 + X4 @@ -126,11 +135,11 @@ constexpr mediumCaseType mediumCaseParams = 0.0, // C7 = -8X2 + 2X4 0.0, // CS1 = 3X2 + X3 + S 0.0, // CS2 = -3X2 + X4 + 2S - 10.0 // Cc = -3X2 + X4 (kinetic) - }, + 10.0 // Cc = -3X2 + X4 (kinetic) + }; - // Reverse rate constants - { + constexpr CArrayWrapper< double, 10 > mediumCaseReverseRates = + { 0.0, // C1 = -X2 0.0, // C2 = X2 + X3 0.0, // C3 = -X2 + X4 @@ -141,10 +150,11 @@ constexpr mediumCaseType mediumCaseParams = 0.0, // CS1 = 3X2 + X3 + S 0.0, // CS2 = -3X2 + X4 + 2S 2.0 // Cc = -3X2 + X4 (kinetic) - }, + }; - // Flag of mobile secondary species - { 1, // C1 = -X2 + constexpr CArrayWrapper< int, 10 > mediumCaseMobileSpeciesFlag = + { + 1, // C1 = -X2 1, // C2 = X2 + X3 1, // C3 = -X2 + X4 1, // C4 = -4X2 + X3 + 3X4 @@ -154,8 +164,14 @@ constexpr mediumCaseType mediumCaseParams = 0, // CS1 = 3X2 + X3 + S 0, // CS2 = -3X2 + X4 + 2S 1 // Cc = -3X2 + X4 (kinetic) - } -}; + }; + + constexpr mediumCaseType mediumCaseParams( + mediumCaseStoichMatrix, + mediumCaseEquilibriumConstants, + mediumCaseForwardRates, + mediumCaseReverseRates, + mediumCaseMobileSpeciesFlag ); // *****UNCRUSTIFY-ON****** } // namespace MoMasBenchmark diff --git a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp index 0950cb6..58f18c0 100644 --- a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp +++ b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp @@ -94,6 +94,7 @@ class MixedEquilibriumKineticReactions static HPCREACT_HOST_DEVICE inline void updateMixedSystem( RealType const & temperature, PARAMS_DATA const & params, + ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, ARRAY_1D_SECONDARY & logSecondarySpeciesConcentrations, @@ -108,6 +109,7 @@ class MixedEquilibriumKineticReactions { updateMixedSystem_impl( temperature, params, + activityParams, logPrimarySpeciesConcentrations, surfaceArea, logSecondarySpeciesConcentrations, @@ -147,6 +149,7 @@ class MixedEquilibriumKineticReactions static HPCREACT_HOST_DEVICE inline void computeReactionRates( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST2 const & logSecondarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, @@ -156,6 +159,7 @@ class MixedEquilibriumKineticReactions { computeReactionRates_impl( temperature, params, + activityParams, logPrimarySpeciesConcentrations, logSecondarySpeciesConcentrations, surfaceArea, @@ -188,6 +192,7 @@ class MixedEquilibriumKineticReactions typename ARRAY_2D > static HPCREACT_HOST_DEVICE inline void computeAggregateSpeciesRates( PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D_TO_CONST2 const & reactionRates, ARRAY_2D_TO_CONST const & reactionRatesDerivatives, @@ -201,6 +206,7 @@ class MixedEquilibriumKineticReactions ARRAY_1D, ARRAY_2D, true >( params, + activityParams, speciesConcentration, reactionRates, reactionRatesDerivatives, @@ -248,6 +254,7 @@ class MixedEquilibriumKineticReactions static HPCREACT_HOST_DEVICE void updateMixedSystem_impl( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, ARRAY_1D_SECONDARY & logSecondarySpeciesConcentrations, @@ -279,6 +286,7 @@ class MixedEquilibriumKineticReactions static HPCREACT_HOST_DEVICE void computeReactionRates_impl( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST2 const & logSecondarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, @@ -312,6 +320,7 @@ class MixedEquilibriumKineticReactions bool CALCULATE_DERIVATIVES > static HPCREACT_HOST_DEVICE void computeAggregateSpeciesRates_impl( PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D_TO_CONST2 const & reactionRates, ARRAY_2D_TO_CONST const & reactionRatesDerivatives, From 3d89882708e9d8172fc65794c75b9e87c05d10b3 Mon Sep 17 00:00:00 2001 From: Randolph Settgast Date: Thu, 19 Feb 2026 14:31:29 -0800 Subject: [PATCH 06/19] intermediate commit --- src/constitutive/activity/Bdot.hpp | 25 ++- src/constitutive/activity/DebyeHuckel.hpp | 11 +- src/constitutive/activity/Identity.hpp | 8 +- .../ionicStrength/SpeciatedIonicStrength.hpp | 10 +- src/constitutive/unitTests/testBdot.cpp | 5 +- .../unitTests/testIonicStrength.cpp | 10 +- src/reactions/massActions/MassActions.hpp | 62 +++--- ...ionsAggregatePrimaryConcentration_impl.hpp | 3 + .../reactionsSystems/KineticReactions.hpp | 180 ++++++++++++++---- .../KineticReactions_impl.hpp | 130 +++++++------ .../MixedEquilibriumKineticReactions.hpp | 17 +- .../MixedEquilibriumKineticReactions_impl.hpp | 5 +- .../mixedReactionsTestUtilities.hpp | 4 +- 13 files changed, 297 insertions(+), 173 deletions(-) diff --git a/src/constitutive/activity/Bdot.hpp b/src/constitutive/activity/Bdot.hpp index 2ac61e2..e34addc 100644 --- a/src/constitutive/activity/Bdot.hpp +++ b/src/constitutive/activity/Bdot.hpp @@ -36,15 +36,20 @@ struct Params : public IONIC_STRENGTH_TYPE::Params template< typename ARRAY_1D_TO_CONST, - typename ARRAY_1D > + typename ARRAY_1D, + typename ARRAY_2D > static inline HPCREACT_HOST_DEVICE void calculateActivities( Params const & params, ARRAY_1D_TO_CONST const & speciesConcentrations, - ARRAY_1D & activities ) + ARRAY_1D & activities, + ARRAY_2D & dActivities_dConcentrations ) { - RealType const ionicStrength = IONIC_STRENGTH_TYPE::calculate( params, speciesConcentrations ); + RealType dIonicStrength_dConcentration[ Params::numSpecies() ]; + RealType const ionicStrength = IONIC_STRENGTH_TYPE::calculate( params, + speciesConcentrations, + dIonicStrength_dConcentration ); RealType const sqrtI = sqrt(ionicStrength); RealType const rho_w = 997.0479; // kg/m3 RealType const eps_r = 78.54; // dimensionless @@ -60,12 +65,22 @@ calculateActivities( Params const & params, const IndexType numSpecies = params.numSpecies(); for( IndexType i=0; i::log10_gamma( sqrtI, speciesCharge[i], a[i], A_gamma, - B_gamma ); - activities[i] = DebyeHuckel_term + b[i] * ionicStrength; + B_gamma, + dlog10_gamma_dI ); + RealType const log10gamma = DebyeHuckel_term + b[i] * ionicStrength; + RealType const gamma = pow(10.0, log10gamma); + + activities[i] = speciesConcentrations[i] * gamma; + dActivities_dConcentrations[i][i] = gamma; + for( IndexType j=0; j static inline HPCREACT_HOST_DEVICE void calculateActivities( PARAMS const & , ARRAY_1D_TO_CONST const & speciesConcentrations, - ARRAY_1D & activities ) + ARRAY_1D & activities, + ARRAY_2D & dActivities_dConcentrations ) { constexpr IndexType numSpecies = PARAMS::numSpecies(); for( IndexType i=0; i +template< typename ARRAY_1D_TO_CONST, + typename ARRAY_1D > static inline HPCREACT_HOST_DEVICE REAL_TYPE calculate( Params const & params, - ARRAY_1D_TO_CONST const & speciesConcentration ) + ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D & dIonicStrength_dConcentration ) { REAL_TYPE I = 0.0; auto const & numSpecies = params.numSpecies(); auto const & speciesCharge = params.m_speciesCharge; for( int i=0; i::Params testParams TEST( testBdot, testIonicStrength ) { double speciesConcentration[ testParams.numSpecies() ] = { 0.1, 0.2, 0.3 }; + double dIonicStrength_dConcentration[ testParams.numSpecies() ]; double I = SpeciatedIonicStrength< double, int, 3 >::calculate( testParams, - speciesConcentration ); - + speciesConcentration, + dIonicStrength_dConcentration ); double expectedI = 0.5 * ( 0.1 * 1.0 * 1.0 + 0.2 * (-1.0) * (-1.0) + 0.3 * 2.0 * 2.0 ); EXPECT_DOUBLE_EQ( I, expectedI ); diff --git a/src/constitutive/unitTests/testIonicStrength.cpp b/src/constitutive/unitTests/testIonicStrength.cpp index c29ba04..db13320 100644 --- a/src/constitutive/unitTests/testIonicStrength.cpp +++ b/src/constitutive/unitTests/testIonicStrength.cpp @@ -24,17 +24,19 @@ using IonicStrength = SpeciatedIonicStrength; constexpr IonicStrength::Params testParams { // Species charge - { 1.0, -1.0, 2.0 } + { -1.0, -1.0, 2.0 } }; TEST( testBdot, testIonicStrength ) { double speciesConcentration[ testParams.numSpecies() ] = { 0.1, 0.2, 0.3 }; - + double dIonicStrength_dConcentration[ testParams.numSpecies() ]; + double I = IonicStrength::calculate( testParams, - speciesConcentration ); + speciesConcentration, + dIonicStrength_dConcentration ); - double expectedI = 0.5 * ( 0.1 * 1.0 * 1.0 + 0.2 * (-1.0) * (-1.0) + 0.3 * 2.0 * 2.0 ); + double expectedI = 0.5 * ( 0.1 * (-1.0) * (-1.0) + 0.2 * (-1.0) * (-1.0) + 0.3 * 2.0 * 2.0 ); EXPECT_DOUBLE_EQ( I, expectedI ); } diff --git a/src/reactions/massActions/MassActions.hpp b/src/reactions/massActions/MassActions.hpp index 17dbbf8..c77d86b 100644 --- a/src/reactions/massActions/MassActions.hpp +++ b/src/reactions/massActions/MassActions.hpp @@ -33,9 +33,9 @@ template< typename REAL_TYPE, typename FUNC > HPCREACT_HOST_DEVICE inline -void calculateLogSecondarySpeciesConcentration( PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, - ARRAY_1D & logSecondarySpeciesConcentrations, +void calculateLogSecondaryActivities( PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & logPrimaryActivities, + ARRAY_1D & logSecondaryActivities, FUNC && derivativeFunc ) { static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); @@ -43,16 +43,15 @@ void calculateLogSecondarySpeciesConcentration( PARAMS_DATA const & params, for( INDEX_TYPE i = 0; i < numSecondarySpecies; ++i ) { - logSecondarySpeciesConcentrations[i] = 0.0; + logSecondaryActivities[i] = 0.0; } for( int j=0; j HPCREACT_HOST_DEVICE inline -void calculateLogSecondarySpeciesConcentration( PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, - ARRAY_1D & logSecondarySpeciesConcentrations ) +void calculateLogSecondaryActivities( PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & logPrimaryActivities, + ARRAY_1D & logSecondaryActivities ) { if constexpr( PARAMS_DATA::numSecondarySpecies() <= 0 ) { return; } - massActions_impl::calculateLogSecondarySpeciesConcentration< REAL_TYPE, + massActions_impl::calculateLogSecondaryActivities< REAL_TYPE, INT_TYPE, INDEX_TYPE >( params, - logPrimarySpeciesConcentrations, - logSecondarySpeciesConcentrations, + logPrimaryActivities, + logSecondaryActivities, [](INDEX_TYPE, INDEX_TYPE, REAL_TYPE ){} ); } @@ -95,17 +94,17 @@ template< typename REAL_TYPE, typename ARRAY_2D > HPCREACT_HOST_DEVICE inline -void calculateLogSecondarySpeciesConcentrationWrtLogC( PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, - ARRAY_1D & logSecondarySpeciesConcentrations, - ARRAY_2D & dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations ) +void calculateLogSecondaryActivitiesWrtLogC( PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & logPrimaryActivities, + ARRAY_1D & logSecondaryActivities, + ARRAY_2D & dLogSecondaryActivities_dLogPrimaryActivities ) { - massActions_impl::calculateLogSecondarySpeciesConcentration< REAL_TYPE, INT_TYPE, INDEX_TYPE >( params, - logPrimarySpeciesConcentrations, - logSecondarySpeciesConcentrations, + massActions_impl::calculateLogSecondaryActivities< REAL_TYPE, INT_TYPE, INDEX_TYPE >( params, + logPrimaryActivities, + logSecondaryActivities, [&]( const int j, const int k, REAL_TYPE const value ) { - dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations[j][k] = value; + dLogSecondaryActivities_dLogPrimaryActivities[j][k] = value; } ); } @@ -128,12 +127,11 @@ void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); - - calculateLogSecondarySpeciesConcentration< REAL_TYPE, - INT_TYPE, - INDEX_TYPE >( params, - logPrimarySpeciesConcentrations, - logSecondarySpeciesConcentrations ); + calculateLogSecondaryActivities< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations ); for( INDEX_TYPE i = 0; i < numPrimarySpecies; ++i ) { for( INDEX_TYPE j = 0; j < numPrimarySpecies; ++j ) @@ -154,8 +152,7 @@ void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, for( int k=0; k( params, logPrimarySpeciesConcentration, aggregatePrimaryConcentrations, diff --git a/src/reactions/reactionsSystems/KineticReactions.hpp b/src/reactions/reactionsSystems/KineticReactions.hpp index b53aad1..1a1b6ea 100644 --- a/src/reactions/reactionsSystems/KineticReactions.hpp +++ b/src/reactions/reactionsSystems/KineticReactions.hpp @@ -12,6 +12,7 @@ #pragma once #include "common/macros.hpp" +#include "constitutive/activity/activity.hpp" #include @@ -54,7 +55,7 @@ class KineticReactions using IndexType = INDEX_TYPE; /** - * @copydoc KineticReactions::computeReactionRates_impl() + * @copydoc KineticReactions::computeReactionRates() */ template< typename PARAMS_DATA, typename ARRAY_1D_TO_CONST, @@ -66,14 +67,36 @@ class KineticReactions typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D & reactionRates, - ARRAY_2D & reactionRatesDerivatives ) + ARRAY_2D & dReactionRates_dConcentration ) { - computeReactionRates_impl< PARAMS_DATA, true >( temperature, + + RealType activities[ PARAMS_DATA::numSpecies() ]; + RealType dActivities_dConcentration[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; + RealType dReactionRates_dActivities[ PARAMS_DATA::numReactions() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; + + calculateActivities( activityParams, + speciesConcentration, + activities, + dActivities_dConcentration ); + + computeReactionRates< PARAMS_DATA, true >( temperature, params, - activityParams, - speciesConcentration, + activities, reactionRates, - reactionRatesDerivatives ); + dReactionRates_dActivities ); + + // chain rule to get dReactionRate_dConcentration + for( IntType r=0; r( temperature, + + + RealType activities[ PARAMS_DATA::numSpecies() ]; + RealType dActivities_dConcentration[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; + RealType dReactionRates_dActivities[ PARAMS_DATA::numReactions() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; + + calculateActivities( activityParams, + speciesConcentration, + activities, + dActivities_dConcentration ); + + computeReactionRates< PARAMS_DATA, false >( temperature, params, activityParams, - speciesConcentration, + activities, reactionRates, - reactionRatesDerivatives ); + dReactionRates_dActivities ); + HPCREACT_UNUSED_VAR( dReactionRates_dActivities ); } /** @@ -117,7 +151,7 @@ class KineticReactions * @param speciesConcentration The array of species concentrations. * @param surfaceArea The array of surface area. * @param reactionRates The array of reaction rates. - * @param reactionRatesDerivatives The array of reaction rates derivatives. + * @param dReactionRates_dConcentration The array of reaction rates derivatives. * @details * This function computes the reaction rates for a given set of reactions, * taking into account the surface area of the reactions. If @@ -136,26 +170,51 @@ class KineticReactions ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D_SA const & surfaceArea, ARRAY_1D & reactionRates, - ARRAY_2D & reactionRatesDerivatives ) + ARRAY_2D & dReactionRates_dConcentration ) { + + RealType activities[ PARAMS_DATA::numSpecies() ]; + RealType dActivities_dConcentration[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ]{ }; + RealType dReactionRates_dActivities[ PARAMS_DATA::numReactions() ][ PARAMS_DATA::numSpecies() ]{ }; + + calculateActivities< RealType, + IntType, + IndexType, + ACTIVITY_MODEL, + LOGE_CONCENTRATION >( activityParams, + speciesConcentration, + activities, + dActivities_dConcentration ); + if( params.reactionRatesUpdateOption() == 0 ) { - computeReactionRates_impl< PARAMS_DATA, true >( temperature, + computeReactionRates< PARAMS_DATA, true >( temperature, params, - activityParams, - speciesConcentration, + activities, reactionRates, - reactionRatesDerivatives ); + dReactionRates_dActivities ); } else if( params.reactionRatesUpdateOption() == 1 ) { computeReactionRatesQuotient_impl< PARAMS_DATA, true >( temperature, params, - activityParams, - speciesConcentration, + activities, surfaceArea, reactionRates, - reactionRatesDerivatives ); + dReactionRates_dActivities ); + } + + // chain rule to get dReactionRate_dConcentration + for( IntType r=0; r( activityParams, + speciesConcentration, + activities, + dActivities_dConcentration ); + computeSpeciesRates_impl< PARAMS_DATA, true >( temperature, params, - activityParams, - speciesConcentration, + activities, speciesRates, - speciesRatesDerivatives ); + dSpeciesRates_dActivities ); + // chain rule to get dSpeciesRates_dConcentration + for( IntType i=0; i( temperature, params, - activityParams, - speciesConcentration, + activities, speciesRates, - speciesRatesDerivatives ); + void() ); } /** @@ -243,6 +333,17 @@ class KineticReactions private: + // template< typename ARRAY_1D_TO_CONST, + // typename ARRAY_1D, + // typename ARRAY_2D > + // static HPCREACT_HOST_DEVICE void + // calculateActivities( typename ACTIVITY_MODEL::Params const & params, + // ARRAY_1D_TO_CONST const & speciesConcentration, + // ARRAY_1D & activities, + // ARRAY_2D & dActivities_dConcentration ); + + + /** * @brief Compute the reaction rates for a given set of species concentrations. * @tparam PARAMS_DATA The type of the parameters data. @@ -280,12 +381,11 @@ class KineticReactions typename ARRAY_1D, typename ARRAY_2D > static HPCREACT_HOST_DEVICE void - computeReactionRates_impl( RealType const & temperature, + computeReactionRates( RealType const & temperature, PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, - ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D_TO_CONST const & activities, ARRAY_1D & reactionRates, - ARRAY_2D & reactionRatesDerivatives ); + ARRAY_2D & dReactionRates_dActivities ); /** * @brief @@ -297,10 +397,10 @@ class KineticReactions * @tparam ARRAY_2D * @param temperature * @param params - * @param speciesConcentration + * @param activities * @param surfaceArea * @param reactionRates - * @param reactionRatesDerivatives + * @param dReactionRates_dActivities * @return HPCREACT_HOST_DEVICE */ template< typename PARAMS_DATA, @@ -312,11 +412,10 @@ class KineticReactions static HPCREACT_HOST_DEVICE void computeReactionRatesQuotient_impl( RealType const & temperature, PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, - ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D_TO_CONST const & activities, ARRAY_1D_SA const & surfaceArea, ARRAY_1D & reactionRates, - ARRAY_2D & reactionRatesDerivatives ); + ARRAY_2D & dReactionRates_dActivities ); /** * @brief Compute the kinetic species rates for a given set of kinetic reactions. @@ -327,9 +426,9 @@ class KineticReactions * @tparam ARRAY_2D The type of the array of species rates derivatives. * @param temperature The temperature of the system. * @param params The parameters data. - * @param speciesConcentration The array of species concentrations. + * @param activities The array of activities. * @param speciesRates The array of species rates. - * @param speciesRatesDerivatives The array of species rates derivatives. + * @param dReactionRates_dActivities The array of species rates derivatives. */ template< typename PARAMS_DATA, bool CALCULATE_DERIVATIVES, @@ -339,10 +438,9 @@ class KineticReactions static HPCREACT_HOST_DEVICE void computeSpeciesRates_impl( RealType const & temperature, PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, - ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D_TO_CONST const & activities, ARRAY_1D & speciesRates, - ARRAY_2D & speciesRatesDerivatives ); + ARRAY_2D & dReactionRates_dActivities ); }; diff --git a/src/reactions/reactionsSystems/KineticReactions_impl.hpp b/src/reactions/reactionsSystems/KineticReactions_impl.hpp index d8242f3..5883563 100644 --- a/src/reactions/reactionsSystems/KineticReactions_impl.hpp +++ b/src/reactions/reactionsSystems/KineticReactions_impl.hpp @@ -14,6 +14,7 @@ #include "common/constants.hpp" #include "common/CArrayWrapper.hpp" #include "common/DirectSystemSolve.hpp" +#include "constitutive/activity/activity.hpp" #include #include @@ -31,6 +32,45 @@ namespace reactionsSystems { +// template< typename REAL_TYPE, +// typename INT_TYPE, +// typename INDEX_TYPE, +// typename ACTIVITY_MODEL, +// bool LOGE_CONCENTRATION > +// template< typename ARRAY_1D_TO_CONST, +// typename ARRAY_1D, +// typename ARRAY_2D > +// HPCREACT_HOST_DEVICE inline void +// KineticReactions< REAL_TYPE, +// INT_TYPE, +// INDEX_TYPE, +// ACTIVITY_MODEL, +// LOGE_CONCENTRATION +// >::calculateActivities( typename ACTIVITY_MODEL::Params const & activityParams, +// ARRAY_1D_TO_CONST const & speciesConcentration, +// ARRAY_1D & activities, +// ARRAY_2D & dActivities_dConcentration ) +// { +// if constexpr( LOGE_CONCENTRATION ) +// { +// RealType expSpeciesConcentration[ ACTIVITY_MODEL::Params::numSpecies() ]; +// for( INT_TYPE i=0; i::computeReactionRates_impl( RealType const &, //temperature, + >::computeReactionRates( RealType const &, //temperature, PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, - ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D_TO_CONST const & activities, ARRAY_1D & reactionRates, - ARRAY_2D & reactionRatesDerivatives ) + ARRAY_2D & dReactionRate_dActivities ) { if constexpr( !CALCULATE_DERIVATIVES ) { - HPCREACT_UNUSED_VAR( reactionRatesDerivatives ); - } - - RealType activities[ PARAMS_DATA::numSpecies() ]; - - if constexpr( LOGE_CONCENTRATION ) - { - RealType expSpeciesConcentration[ PARAMS_DATA::numSpecies() ]; - for( INT_TYPE i=0; i 0.0 ) { - reactionRatesDerivatives( r, i ) = -reverseRateConstant * exp( productConcReverse ) * s_ri; + dReactionRate_dActivities[ r ][ i ] = -reverseRateConstant * exp( productConcReverse ) * s_ri; } else { - reactionRatesDerivatives( r, i ) = 0.0; + dReactionRate_dActivities[ r ][ i ] = 0.0; } } } @@ -212,7 +229,7 @@ KineticReactions< REAL_TYPE, { for( IntType i = 0; i < PARAMS_DATA::numSpecies(); ++i ) { - reactionRatesDerivatives( r, i ) = forwardRateConstant * dProductConcForward_dC[i] - reverseRateConstant * dProductConcReverse_dC[i]; + dReactionRate_dActivities[ r ][ i ] = forwardRateConstant * dProductConcForward_dC[i] - reverseRateConstant * dProductConcReverse_dC[i]; } } } // end of if constexpr ( LOGE_CONCENTRATION ) @@ -238,31 +255,14 @@ KineticReactions< REAL_TYPE, LOGE_CONCENTRATION >::computeReactionRatesQuotient_impl( RealType const &, //temperature, PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, - ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D_TO_CONST const & activities, ARRAY_1D_SA const & surfaceArea, ARRAY_1D & reactionRates, - ARRAY_2D & reactionRatesDerivatives ) + ARRAY_2D & dReactionRates_dActivities ) { if constexpr( !CALCULATE_DERIVATIVES ) { - HPCREACT_UNUSED_VAR( reactionRatesDerivatives ); - } - - RealType activities[ PARAMS_DATA::numSpecies() ]; - - if constexpr( LOGE_CONCENTRATION ) - { - RealType expSpeciesConcentration[ PARAMS_DATA::numSpecies() ]; - for( INT_TYPE i=0; i 0.0 || s_ri < 0.0 ) { - reactionRatesDerivatives( r, i ) = -rateConstant * surfaceArea[r] * s_ri * quotient / ( equilibriumConstant * activities[i] ); + dReactionRates_dActivities[ r ][ i ] = -rateConstant * surfaceArea[r] * s_ri * quotient / ( equilibriumConstant * activities[i] ); } else { - reactionRatesDerivatives( r, i ) = 0.0; + dReactionRates_dActivities[ r ][ i ] = 0.0; } } } // end of if constexpr ( CALCULATE_DERIVATIVES ) @@ -355,25 +355,23 @@ KineticReactions< REAL_TYPE, LOGE_CONCENTRATION >::computeSpeciesRates_impl( RealType const & temperature, PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, - ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D_TO_CONST const & activities, ARRAY_1D & speciesRates, - ARRAY_2D & speciesRatesDerivatives ) + ARRAY_2D & dSpeciesRates_dActivities ) { RealType reactionRates[PARAMS_DATA::numReactions()] = { 0.0 }; - CArrayWrapper< double, PARAMS_DATA::numReactions(), PARAMS_DATA::numSpecies() > reactionRatesDerivatives; + CArrayWrapper< double, PARAMS_DATA::numReactions(), PARAMS_DATA::numSpecies() > dReactionRates_dActivities; if constexpr( !CALCULATE_DERIVATIVES ) { - HPCREACT_UNUSED_VAR( speciesRatesDerivatives ); + HPCREACT_UNUSED_VAR( dSpeciesRates_dActivities ); } - computeReactionRates< PARAMS_DATA >( temperature, + computeReactionRates< PARAMS_DATA, true >( temperature, params, - activityParams, - speciesConcentration, + activities, reactionRates, - reactionRatesDerivatives ); + dReactionRates_dActivities ); for( IntType i = 0; i < PARAMS_DATA::numSpecies(); ++i ) { @@ -382,7 +380,7 @@ KineticReactions< REAL_TYPE, { for( IntType j = 0; j < PARAMS_DATA::numSpecies(); ++j ) { - speciesRatesDerivatives( i, j ) = 0.0; + dSpeciesRates_dActivities[ i ][ j ] = 0.0; } } for( IntType r=0; r static HPCREACT_HOST_DEVICE inline void computeAggregateSpeciesRates( PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D_TO_CONST2 const & reactionRates, ARRAY_2D_TO_CONST const & reactionRatesDerivatives, @@ -206,7 +208,6 @@ class MixedEquilibriumKineticReactions ARRAY_1D, ARRAY_2D, true >( params, - activityParams, speciesConcentration, reactionRates, reactionRatesDerivatives, @@ -254,7 +255,6 @@ class MixedEquilibriumKineticReactions static HPCREACT_HOST_DEVICE void updateMixedSystem_impl( RealType const & temperature, PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, ARRAY_1D_SECONDARY & logSecondarySpeciesConcentrations, @@ -286,7 +286,7 @@ class MixedEquilibriumKineticReactions static HPCREACT_HOST_DEVICE void computeReactionRates_impl( RealType const & temperature, PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST2 const & logSecondarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, @@ -320,7 +320,6 @@ class MixedEquilibriumKineticReactions bool CALCULATE_DERIVATIVES > static HPCREACT_HOST_DEVICE void computeAggregateSpeciesRates_impl( PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D_TO_CONST2 const & reactionRates, ARRAY_2D_TO_CONST const & reactionRatesDerivatives, diff --git a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp index 92aabd9..2a23ff8 100644 --- a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp +++ b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp @@ -132,6 +132,7 @@ MixedEquilibriumKineticReactions< REAL_TYPE, LOGE_CONCENTRATION >::computeReactionRates_impl( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST2 const & logSecondarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, @@ -166,6 +167,7 @@ MixedEquilibriumKineticReactions< REAL_TYPE, kineticReactions::computeReactionRates( temperature, params.kineticReactionsParameters(), + activityParams, logSpeciesConcentration, surfaceArea, reactionRates, @@ -182,8 +184,7 @@ MixedEquilibriumKineticReactions< REAL_TYPE, { RealType const dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations = params.stoichiometricMatrix( k, j + numSecondarySpecies ); - dReactionRates_dLogPrimarySpeciesConcentrations( i, j ) += - reactionRatesDerivatives( i, k ) * dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations; + dReactionRates_dLogPrimarySpeciesConcentrations( i, j ) += reactionRatesDerivatives( i, k ) * dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations; } } } diff --git a/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp b/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp index 0bbd7d4..06c3b61 100644 --- a/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp +++ b/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp @@ -104,13 +104,13 @@ void timeStepTest( PARAMS_DATA const & params, aggregatePrimarySpeciesConcentration_n[i] = aggregatePrimarySpeciesConcentration[i]; } - auto computeResidualAndJacobian = [&] ( REAL_TYPE const (&X)[numPrimarySpecies], + auto computeResidualAndJacobian = [&] ( REAL_TYPE const (&logPrimarySpeciesConcentration)[numPrimarySpecies], REAL_TYPE ( &r )[numPrimarySpecies], REAL_TYPE ( &J )[numPrimarySpecies][numPrimarySpecies] ) { MixedReactionsType::updateMixedSystem( temperature, params, - X, + logPrimarySpeciesConcentration, surfaceArea, logSecondarySpeciesConcentration, aggregatePrimarySpeciesConcentration, From 0e4e5ceaa96c6c62bd1bbeac2cda1f59b9a621a6 Mon Sep 17 00:00:00 2001 From: Randolph Settgast Date: Wed, 25 Feb 2026 11:08:01 -0800 Subject: [PATCH 07/19] more changes --- src/CMakeLists.txt | 2 +- .../unitTests/testEquilibriumReactions.cpp | 2 + .../unitTests/testMomasEasyCase.cpp | 5 +- .../unitTests/testMomasMediumCase.cpp | 5 +- src/reactions/geochemistry/Carbonate.hpp | 36 ++ .../testGeochemicalEquilibriumReactions.cpp | 3 + .../testGeochemicalMixedReactions.cpp | 1 + src/reactions/massActions/MassActions.hpp | 486 +++++++++++++++--- .../reactionsSystems/EquilibriumReactions.hpp | 6 + ...ionsAggregatePrimaryConcentration_impl.hpp | 96 +++- ...uilibriumReactionsReactionExtents_impl.hpp | 47 +- .../reactionsSystems/KineticReactions.hpp | 45 +- .../MixedEquilibriumKineticReactions.hpp | 11 +- .../MixedEquilibriumKineticReactions_impl.hpp | 128 ++++- .../equilibriumReactionsTestUtilities.hpp | 8 +- .../mixedReactionsTestUtilities.hpp | 3 + 16 files changed, 745 insertions(+), 139 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 0b7dbf8..d3eefb0 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -2,6 +2,7 @@ set( hpcReact_headers common/macros.hpp common/CArrayWrapper.hpp + constitutive/activity/activity.hpp constitutive/activity/Bdot.hpp reactions/exampleSystems/BulkGeneric.hpp reactions/geochemistry/Carbonate.hpp @@ -78,4 +79,3 @@ add_subdirectory( docs ) hpcReact_add_code_checks( PREFIX hpcReact UNCRUSTIFY_CFG_FILE ${PROJECT_SOURCE_DIR}/src/uncrustify.cfg EXCLUDES "blt/*" ) - diff --git a/src/reactions/exampleSystems/unitTests/testEquilibriumReactions.cpp b/src/reactions/exampleSystems/unitTests/testEquilibriumReactions.cpp index d263fc1..9c9eea5 100644 --- a/src/reactions/exampleSystems/unitTests/testEquilibriumReactions.cpp +++ b/src/reactions/exampleSystems/unitTests/testEquilibriumReactions.cpp @@ -33,6 +33,7 @@ TEST( testEquilibriumReactions, computeResidualAndJacobianTest ) { -2.0, 4.0e16 } }; computeResidualAndJacobianTest< double, 2 >( bulkGeneric::simpleTestRateParams, + bulkGeneric::simpleActivityTestParams, initialSpeciesConcentration, expectedResiduals, expectedJacobian ); @@ -49,6 +50,7 @@ TEST( testEquilibriumReactions, testEnforceEquilibrium ) std::cout<<" RESIDUAL_FORM 2:"<( bulkGeneric::simpleTestRateParams.equilibriumReactionsParameters(), + bulkGeneric::simpleActivityTestParams, initialSpeciesConcentration, expectedSpeciesConcentrations ); diff --git a/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp b/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp index 6745a96..d5ea6a1 100644 --- a/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp +++ b/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp @@ -12,6 +12,7 @@ #include "reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp" #include "../MoMasBenchmark.hpp" +#include "constitutive/activity/Identity.hpp" using namespace hpcReact; using namespace hpcReact::MoMasBenchmark; @@ -30,12 +31,13 @@ void testMoMasAllEquilibriumHelper() using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, int, int, - Bdot< double, int, SpeciatedIonicStrength< double, int, numSpecies > >>; + Identity< double, int, SpeciatedIonicStrength< double, int, numSpecies > >>; double logPrimarySpeciesConcentration[numPrimarySpecies]; pmpl::genericKernelWrapper( numPrimarySpecies, logPrimarySpeciesConcentration, [] HPCREACT_DEVICE ( auto * const logPrimarySpeciesConcentrationCopy ) { + Identity< double, int, SpeciatedIonicStrength< double, int, numSpecies > >::Params const activityParams = {}; double const targetAggregatePrimarySpeciesConcentration[numPrimarySpecies] = { 1.0e-20, // X1 @@ -65,6 +67,7 @@ void testMoMasAllEquilibriumHelper() EquilibriumReactionsType::enforceEquilibrium_Aggregate( 0, hpcReact::MoMasBenchmark::easyCaseParams.equilibriumReactionsParameters(), + activityParams, targetAggregatePrimarySpeciesConcentration, logInitialPrimarySpeciesConcentration, logPrimarySpeciesConcentrationCopy ); diff --git a/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp b/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp index ec86b19..3751eb1 100644 --- a/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp +++ b/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp @@ -12,6 +12,7 @@ #include "reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp" #include "../MoMasBenchmark.hpp" +#include "constitutive/activity/Identity.hpp" using namespace hpcReact; using namespace hpcReact::MoMasBenchmark; @@ -29,7 +30,7 @@ void testMoMasMediumEquilibriumHelper() using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, int, int, - Bdot< double, int, SpeciatedIonicStrength< double, int, numSpecies > >>; + Identity< double, int, SpeciatedIonicStrength< double, int, numSpecies > >>; @@ -37,6 +38,7 @@ void testMoMasMediumEquilibriumHelper() pmpl::genericKernelWrapper( numPrimarySpecies, logPrimarySpeciesConcentration, [] HPCREACT_DEVICE ( auto * const logPrimarySpeciesConcentrationCopy ) { + Identity< double, int, SpeciatedIonicStrength< double, int, numSpecies > >::Params const activityParams = {}; double const targetAggregatePrimarySpeciesConcentration[numPrimarySpecies] = { 1.0e-20, // X1 @@ -66,6 +68,7 @@ void testMoMasMediumEquilibriumHelper() EquilibriumReactionsType::enforceEquilibrium_Aggregate( 0, hpcReact::MoMasBenchmark::mediumCaseParams.equilibriumReactionsParameters(), + activityParams, targetAggregatePrimarySpeciesConcentration, logInitialPrimarySpeciesConcentration, logPrimarySpeciesConcentrationCopy ); diff --git a/src/reactions/geochemistry/Carbonate.hpp b/src/reactions/geochemistry/Carbonate.hpp index 9b4b9f6..2089d4a 100644 --- a/src/reactions/geochemistry/Carbonate.hpp +++ b/src/reactions/geochemistry/Carbonate.hpp @@ -186,11 +186,39 @@ using carbonateSystemType = reactionsSystems::MixedReactionsParame using carbonateIonicStrengthType = SpeciatedIonicStrength< double, int, 17 >; using carbonateActivityType = Bdot< double, int, carbonateIonicStrengthType >; using carbonateIdentityActivityType = Identity< double, int, carbonateIonicStrengthType >; +using carbonateNosolidIonicStrengthType = SpeciatedIonicStrength< double, int, 16 >; +using carbonateNosolidActivityType = Bdot< double, int, carbonateNosolidIonicStrengthType >; +using carbonateNosolidIdentityActivityType = Identity< double, int, carbonateNosolidIonicStrengthType >; constexpr carbonateSystemAllKineticType carbonateSystemAllKinetic( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates, carbonate::mobileSpeciesFlag, 0 ); constexpr carbonateSystemAllEquilibriumType carbonateSystemAllEquilibrium( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates, carbonate::mobileSpeciesFlag ); constexpr carbonateSystemType carbonateSystem( carbonate::stoichMatrixNosolid, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates, carbonate::mobileSpeciesFlag ); + +constexpr CArrayWrapper< double, 16 > carbonateNosolidSpeciesCharge = +{ + carbonate::speciesCharge[0], carbonate::speciesCharge[1], carbonate::speciesCharge[2], carbonate::speciesCharge[3], + carbonate::speciesCharge[4], carbonate::speciesCharge[5], carbonate::speciesCharge[6], carbonate::speciesCharge[7], + carbonate::speciesCharge[8], carbonate::speciesCharge[10], carbonate::speciesCharge[11], carbonate::speciesCharge[12], + carbonate::speciesCharge[13], carbonate::speciesCharge[14], carbonate::speciesCharge[15], carbonate::speciesCharge[16] +}; + +constexpr CArrayWrapper< double, 16 > carbonateNosolidIonSize = +{ + carbonate::ionSize[0], carbonate::ionSize[1], carbonate::ionSize[2], carbonate::ionSize[3], + carbonate::ionSize[4], carbonate::ionSize[5], carbonate::ionSize[6], carbonate::ionSize[7], + carbonate::ionSize[8], carbonate::ionSize[10], carbonate::ionSize[11], carbonate::ionSize[12], + carbonate::ionSize[13], carbonate::ionSize[14], carbonate::ionSize[15], carbonate::ionSize[16] +}; + +constexpr CArrayWrapper< double, 16 > carbonateNosolidBdotParameters = +{ + carbonate::bdotParameters[0], carbonate::bdotParameters[1], carbonate::bdotParameters[2], carbonate::bdotParameters[3], + carbonate::bdotParameters[4], carbonate::bdotParameters[5], carbonate::bdotParameters[6], carbonate::bdotParameters[7], + carbonate::bdotParameters[8], carbonate::bdotParameters[10], carbonate::bdotParameters[11], carbonate::bdotParameters[12], + carbonate::bdotParameters[13], carbonate::bdotParameters[14], carbonate::bdotParameters[15], carbonate::bdotParameters[16] +}; + constexpr carbonateActivityType::Params carbonateActivityParams = { {carbonate::speciesCharge}, @@ -198,9 +226,17 @@ constexpr carbonateActivityType::Params carbonateActivityParams = carbonate::bdotParameters }; +constexpr carbonateNosolidActivityType::Params carbonateNosolidActivityParams = +{ + {carbonateNosolidSpeciesCharge}, + carbonateNosolidIonSize, + carbonateNosolidBdotParameters +}; + Identity< double, int, carbonateIonicStrengthType >::Params carbonateIdentityActivityParams = {}; +Identity< double, int, carbonateNosolidIonicStrengthType >::Params carbonateNosolidIdentityActivityParams = {}; // *****UNCRUSTIFY-ON****** } // namespace geochemistry diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp index 9f9fd3e..dc13788 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp @@ -82,6 +82,7 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium ) std::cout<<" RESIDUAL_FORM 0:"<( carbonateSystemAllEquilibrium.equilibriumReactionsParameters(), + hpcReact::geochemistry::carbonateActivityParams, initialSpeciesConcentration, expectedSpeciesConcentrations ); @@ -92,6 +93,7 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium ) std::cout<<" RESIDUAL_FORM 2:"<( carbonateSystemAllEquilibrium.equilibriumReactionsParameters(), + hpcReact::geochemistry::carbonateActivityParams, initialSpeciesConcentration, expectedSpeciesConcentrations ); @@ -137,6 +139,7 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium2 ) double logPrimarySpeciesConcentration[numPrimarySpecies]; EquilibriumReactionsType::enforceEquilibrium_LogAggregate( 0, hpcReact::geochemistry::carbonateSystemAllEquilibrium.equilibriumReactionsParameters(), + hpcReact::geochemistry::carbonateActivityParams, logInitialPrimarySpeciesConcentration, logPrimarySpeciesConcentration ); diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp index 59f90bf..87e2000 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp @@ -54,6 +54,7 @@ TEST( testMixedReactions, testTimeStep_carbonateSystem ) using ActivityModelType = Bdot< double, int, SpeciatedIonicStrength< double, int, carbonateSystemType::numSpecies() > >; timeStepTest< double, true, ActivityModelType >( carbonateSystem, + carbonateNosolidActivityParams, 1.0, 10, initialAggregateSpeciesConcentration, diff --git a/src/reactions/massActions/MassActions.hpp b/src/reactions/massActions/MassActions.hpp index c77d86b..03d8259 100644 --- a/src/reactions/massActions/MassActions.hpp +++ b/src/reactions/massActions/MassActions.hpp @@ -34,9 +34,9 @@ template< typename REAL_TYPE, HPCREACT_HOST_DEVICE inline void calculateLogSecondaryActivities( PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & logPrimaryActivities, - ARRAY_1D & logSecondaryActivities, - FUNC && derivativeFunc ) + ARRAY_1D_TO_CONST const & logPrimaryActivities, + ARRAY_1D & logSecondaryActivities, + FUNC && derivativeFunc ) { static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); @@ -57,6 +57,196 @@ void calculateLogSecondaryActivities( PARAMS_DATA const & params, } } +template< typename REAL_TYPE, + typename INT_TYPE, + typename INDEX_TYPE, + typename PARAMS_DATA, + typename ARRAY_1D_TO_CONST, + typename ARRAY_1D_TO_CONST2, + typename ARRAY_2D_TO_CONST, + typename ARRAY_1D_SECONDARY, + typename ARRAY_1D_PRIMARY, + typename ARRAY_2D > +HPCREACT_HOST_DEVICE +inline +void calculateAggregatePrimaryConcentrationsFromActivitiesWrtLogC( PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, + ARRAY_1D_TO_CONST2 const & logPrimaryActivities, + ARRAY_2D_TO_CONST const & dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + ARRAY_1D_SECONDARY & logSecondaryActivities, + ARRAY_1D_PRIMARY & aggregatePrimarySpeciesConcentrations, + ARRAY_2D & dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ) +{ + static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); + static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); + + for( INDEX_TYPE i = 0; i < numPrimarySpecies; ++i ) + { + for( INDEX_TYPE j = 0; j < numPrimarySpecies; ++j ) + { + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations[i][j] = 0.0; + } + } + + for( int i = 0; i < numPrimarySpecies; ++i ) + { + REAL_TYPE const primarySpeciesConcentration_i = exp( logPrimarySpeciesConcentrations[i] ); + aggregatePrimarySpeciesConcentrations[i] = primarySpeciesConcentration_i; + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, i ) = primarySpeciesConcentration_i; + } + + if constexpr( numSecondarySpecies <= 0 ) + { + return; + } + + massActions_impl::calculateLogSecondaryActivities< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimaryActivities, + logSecondaryActivities, + []( INDEX_TYPE, INDEX_TYPE, REAL_TYPE ){} ); + + REAL_TYPE dLogSecondaryActivities_dLogPrimaryActivities[numSecondarySpecies][numPrimarySpecies] = {{ 0.0 }}; + massActions_impl::calculateLogSecondaryActivities< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimaryActivities, + logSecondaryActivities, + [&]( const int j, const int k, REAL_TYPE const value ) + { + dLogSecondaryActivities_dLogPrimaryActivities[j][k] = value; + } ); + + for( int i = 0; i < numPrimarySpecies; ++i ) + { + for( int j = 0; j < numSecondarySpecies; ++j ) + { + REAL_TYPE const secondarySpeciesConcentration_j = exp( logSecondaryActivities[j] ); + REAL_TYPE const nu_ji = params.stoichiometricMatrix( j, i + numSecondarySpecies ); + + aggregatePrimarySpeciesConcentrations[i] += nu_ji * secondarySpeciesConcentration_j; + + for( int k = 0; k < numPrimarySpecies; ++k ) + { + REAL_TYPE dLogSecondaryActivity_j_dLogPrimarySpeciesConcentration_k = 0.0; + for( int l = 0; l < numPrimarySpecies; ++l ) + { + dLogSecondaryActivity_j_dLogPrimarySpeciesConcentration_k += + dLogSecondaryActivities_dLogPrimaryActivities[j][l] * + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[l][k]; + } + + REAL_TYPE const dSecondarySpeciesConcentration_j_dLogPrimarySpeciesConcentration_k = + secondarySpeciesConcentration_j * dLogSecondaryActivity_j_dLogPrimarySpeciesConcentration_k; + + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, k ) += + nu_ji * dSecondarySpeciesConcentration_j_dLogPrimarySpeciesConcentration_k; + } + } + } +} + +template< typename REAL_TYPE, + typename INT_TYPE, + typename INDEX_TYPE, + typename PARAMS_DATA, + typename ARRAY_1D_TO_CONST, + typename ARRAY_1D_TO_CONST2, + typename ARRAY_2D_TO_CONST, + typename ARRAY_1D_SECONDARY, + typename ARRAY_1D_PRIMARY, + typename ARRAY_2D > +HPCREACT_HOST_DEVICE +inline +void calculateTotalAndMobileAggregatePrimaryConcentrationsFromActivitiesWrtLogC( PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, + ARRAY_1D_TO_CONST2 const & logPrimaryActivities, + ARRAY_2D_TO_CONST const & dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + ARRAY_1D_SECONDARY & logSecondaryActivities, + ARRAY_1D_PRIMARY & aggregatePrimarySpeciesConcentrations, + ARRAY_1D_PRIMARY & mobileAggregatePrimarySpeciesConcentrations, + ARRAY_2D & dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations, + ARRAY_2D & dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ) +{ + static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); + static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); + + for( INDEX_TYPE i = 0; i < numPrimarySpecies; ++i ) + { + for( INDEX_TYPE j = 0; j < numPrimarySpecies; ++j ) + { + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations[i][j] = 0.0; + dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations[i][j] = 0.0; + } + } + + for( int i = 0; i < numPrimarySpecies; ++i ) + { + REAL_TYPE const primarySpeciesConcentration_i = exp( logPrimarySpeciesConcentrations[i] ); + aggregatePrimarySpeciesConcentrations[i] = primarySpeciesConcentration_i; + mobileAggregatePrimarySpeciesConcentrations[i] = primarySpeciesConcentration_i; + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, i ) = primarySpeciesConcentration_i; + dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, i ) = primarySpeciesConcentration_i; + } + + if constexpr( numSecondarySpecies <= 0 ) + { + return; + } + + massActions_impl::calculateLogSecondaryActivities< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimaryActivities, + logSecondaryActivities, + []( INDEX_TYPE, INDEX_TYPE, REAL_TYPE ){} ); + + REAL_TYPE dLogSecondaryActivities_dLogPrimaryActivities[numSecondarySpecies][numPrimarySpecies] = {{ 0.0 }}; + massActions_impl::calculateLogSecondaryActivities< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimaryActivities, + logSecondaryActivities, + [&]( const int j, const int k, REAL_TYPE const value ) + { + dLogSecondaryActivities_dLogPrimaryActivities[j][k] = value; + } ); + + for( int i = 0; i < numPrimarySpecies; ++i ) + { + for( int j = 0; j < numSecondarySpecies; ++j ) + { + REAL_TYPE const secondarySpeciesConcentration_j = exp( logSecondaryActivities[j] ); + REAL_TYPE const nu_ji = params.stoichiometricMatrix( j, i + numSecondarySpecies ); + REAL_TYPE const mobileFlag = params.mobileSecondarySpeciesFlag( j ); + + aggregatePrimarySpeciesConcentrations[i] += nu_ji * secondarySpeciesConcentration_j; + mobileAggregatePrimarySpeciesConcentrations[i] += nu_ji * secondarySpeciesConcentration_j * mobileFlag; + + for( int k = 0; k < numPrimarySpecies; ++k ) + { + REAL_TYPE dLogSecondaryActivity_j_dLogPrimarySpeciesConcentration_k = 0.0; + for( int l = 0; l < numPrimarySpecies; ++l ) + { + dLogSecondaryActivity_j_dLogPrimarySpeciesConcentration_k += + dLogSecondaryActivities_dLogPrimaryActivities[j][l] * + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[l][k]; + } + + REAL_TYPE const dSecondarySpeciesConcentration_j_dLogPrimarySpeciesConcentration_k = + secondarySpeciesConcentration_j * dLogSecondaryActivity_j_dLogPrimarySpeciesConcentration_k; + + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, k ) += + nu_ji * dSecondarySpeciesConcentration_j_dLogPrimarySpeciesConcentration_k; + + dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, k ) += + nu_ji * dSecondarySpeciesConcentration_j_dLogPrimarySpeciesConcentration_k * mobileFlag; + } + } + } +} + } // namespace template< typename REAL_TYPE, @@ -68,8 +258,8 @@ template< typename REAL_TYPE, HPCREACT_HOST_DEVICE inline void calculateLogSecondaryActivities( PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & logPrimaryActivities, - ARRAY_1D & logSecondaryActivities ) + ARRAY_1D_TO_CONST const & logPrimaryActivities, + ARRAY_1D & logSecondaryActivities ) { if constexpr( PARAMS_DATA::numSecondarySpecies() <= 0 ) { @@ -77,11 +267,11 @@ void calculateLogSecondaryActivities( PARAMS_DATA const & params, } massActions_impl::calculateLogSecondaryActivities< REAL_TYPE, - INT_TYPE, - INDEX_TYPE >( params, - logPrimaryActivities, - logSecondaryActivities, - [](INDEX_TYPE, INDEX_TYPE, REAL_TYPE ){} ); + INT_TYPE, + INDEX_TYPE >( params, + logPrimaryActivities, + logSecondaryActivities, + []( INDEX_TYPE, INDEX_TYPE, REAL_TYPE ){} ); } @@ -100,14 +290,55 @@ void calculateLogSecondaryActivitiesWrtLogC( PARAMS_DATA const & params, ARRAY_2D & dLogSecondaryActivities_dLogPrimaryActivities ) { massActions_impl::calculateLogSecondaryActivities< REAL_TYPE, INT_TYPE, INDEX_TYPE >( params, - logPrimaryActivities, - logSecondaryActivities, - [&]( const int j, const int k, REAL_TYPE const value ) + logPrimaryActivities, + logSecondaryActivities, + [&]( const int j, const int k, REAL_TYPE const value ) { dLogSecondaryActivities_dLogPrimaryActivities[j][k] = value; } ); } +template< typename REAL_TYPE, + typename INT_TYPE, + typename INDEX_TYPE, + typename PARAMS_DATA, + typename ARRAY_1D_TO_CONST, + typename ARRAY_1D > +HPCREACT_HOST_DEVICE +inline +void calculateLogSecondarySpeciesConcentration( PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, + ARRAY_1D & logSecondarySpeciesConcentrations ) +{ + calculateLogSecondaryActivities< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations ); +} + +template< typename REAL_TYPE, + typename INT_TYPE, + typename INDEX_TYPE, + typename PARAMS_DATA, + typename ARRAY_1D_TO_CONST, + typename ARRAY_1D, + typename ARRAY_2D > +HPCREACT_HOST_DEVICE +inline +void calculateLogSecondarySpeciesConcentrationWrtLogC( PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, + ARRAY_1D & logSecondarySpeciesConcentrations, + ARRAY_2D & dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations ) +{ + calculateLogSecondaryActivitiesWrtLogC< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations ); +} + template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, @@ -125,38 +356,22 @@ void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, ARRAY_2D & dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ) { static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); - static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); - calculateLogSecondaryActivities< REAL_TYPE, - INT_TYPE, - INDEX_TYPE >( params, - logPrimarySpeciesConcentrations, - logSecondarySpeciesConcentrations ); + REAL_TYPE dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[numPrimarySpecies][numPrimarySpecies] = {{ 0.0 }}; for( INDEX_TYPE i = 0; i < numPrimarySpecies; ++i ) { - for( INDEX_TYPE j = 0; j < numPrimarySpecies; ++j ) - { - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations[i][j] = 0.0; - } + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[i][i] = 1.0; } - for( int i = 0; i < numPrimarySpecies; ++i ) - { - REAL_TYPE const speciesConcentration_i = exp( logPrimarySpeciesConcentrations[i] ); - aggregatePrimarySpeciesConcentrations[i] = speciesConcentration_i; - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, i ) = speciesConcentration_i; - for( int j = 0; j < numSecondarySpecies; ++j ) - { - REAL_TYPE const secondarySpeciesConcentrations_j = exp( logSecondarySpeciesConcentrations[j] ); - aggregatePrimarySpeciesConcentrations[i] += params.stoichiometricMatrix( j, i+numSecondarySpecies ) * secondarySpeciesConcentrations_j; - for( int k=0; k( params, + logPrimarySpeciesConcentrations, + logPrimarySpeciesConcentrations, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + aggregatePrimarySpeciesConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); } template< typename REAL_TYPE, @@ -170,7 +385,6 @@ HPCREACT_HOST_DEVICE inline void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, - ARRAY_1D_TO_CONST const & logPrimaryActivities, ARRAY_1D & aggregatePrimarySpeciesConcentrations, ARRAY_2D & dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ) { @@ -178,8 +392,7 @@ void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, if constexpr( numSecondarySpecies > 0 ) { - REAL_TYPE logSecondarySpeciesConcentrations[numSecondarySpecies] = {0}; - + REAL_TYPE logSecondarySpeciesConcentrations[numSecondarySpecies] = { 0.0 }; calculateAggregatePrimaryConcentrationsWrtLogC< REAL_TYPE, INT_TYPE, INDEX_TYPE >( params, @@ -190,9 +403,100 @@ void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, } else { - GEOS_UNUSED_VAR( logPrimarySpeciesConcentrations, aggregatePrimarySpeciesConcentrations, dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( logPrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( aggregatePrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); } +} +template< typename REAL_TYPE, + typename INT_TYPE, + typename INDEX_TYPE, + typename PARAMS_DATA, + typename ARRAY_1D_TO_CONST, + typename ARRAY_1D, + typename ARRAY_2D > +HPCREACT_HOST_DEVICE +inline +void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, + ARRAY_1D_TO_CONST const & logPrimaryActivities, + ARRAY_1D & aggregatePrimarySpeciesConcentrations, + ARRAY_2D & dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ) +{ + static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); + static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); + + if constexpr( numSecondarySpecies > 0 ) + { + REAL_TYPE dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[numPrimarySpecies][numPrimarySpecies] = {{ 0.0 }}; + for( INDEX_TYPE i = 0; i < numPrimarySpecies; ++i ) + { + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[i][i] = 1.0; + } + + REAL_TYPE logSecondarySpeciesConcentrations[numSecondarySpecies] = {0}; + + massActions_impl::calculateAggregatePrimaryConcentrationsFromActivitiesWrtLogC< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logPrimaryActivities, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + aggregatePrimarySpeciesConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + } + else + { + HPCREACT_UNUSED_VAR( logPrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( logPrimaryActivities ); + HPCREACT_UNUSED_VAR( aggregatePrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + } +} + +template< typename REAL_TYPE, + typename INT_TYPE, + typename INDEX_TYPE, + typename PARAMS_DATA, + typename ARRAY_1D_TO_CONST, + typename ARRAY_1D_TO_CONST2, + typename ARRAY_2D_TO_CONST, + typename ARRAY_1D, + typename ARRAY_2D > +HPCREACT_HOST_DEVICE +inline +void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, + ARRAY_1D_TO_CONST2 const & logPrimaryActivities, + ARRAY_2D_TO_CONST const & dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + ARRAY_1D & aggregatePrimarySpeciesConcentrations, + ARRAY_2D & dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ) +{ + static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); + + if constexpr( numSecondarySpecies > 0 ) + { + REAL_TYPE logSecondarySpeciesConcentrations[numSecondarySpecies] = { 0.0 }; + massActions_impl::calculateAggregatePrimaryConcentrationsFromActivitiesWrtLogC< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logPrimaryActivities, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + aggregatePrimarySpeciesConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + } + else + { + HPCREACT_UNUSED_VAR( logPrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( logPrimaryActivities ); + HPCREACT_UNUSED_VAR( dLogPrimaryActivities_dLogPrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( aggregatePrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + } } template< typename REAL_TYPE, @@ -214,46 +518,74 @@ void calculateTotalAndMobileAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA c ARRAY_2D & dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ) { static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); - static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); - calculateLogSecondarySpeciesConcentration< REAL_TYPE, - INT_TYPE, - INDEX_TYPE >( params, - logPrimarySpeciesConcentrations, - logSecondarySpeciesConcentrations ); + REAL_TYPE dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[numPrimarySpecies][numPrimarySpecies] = {{ 0.0 }}; for( INDEX_TYPE i = 0; i < numPrimarySpecies; ++i ) { - for( INDEX_TYPE j = 0; j < numPrimarySpecies; ++j ) - { - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations[i][j] = 0.0; - dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations[i][j] = 0.0; - } + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[i][i] = 1.0; } - for( int i = 0; i < numPrimarySpecies; ++i ) - { - REAL_TYPE const speciesConcentration_i = exp( logPrimarySpeciesConcentrations[i] ); - aggregatePrimarySpeciesConcentrations[i] = speciesConcentration_i; - mobileAggregatePrimarySpeciesConcentrations[i] = speciesConcentration_i; - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, i ) = speciesConcentration_i; - dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, i ) = speciesConcentration_i; + massActions_impl::calculateTotalAndMobileAggregatePrimaryConcentrationsFromActivitiesWrtLogC< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logPrimarySpeciesConcentrations, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + aggregatePrimarySpeciesConcentrations, + mobileAggregatePrimarySpeciesConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations, + dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); +} - for( int j = 0; j < numSecondarySpecies; ++j ) - { - REAL_TYPE const secondarySpeciesConcentrations_j = exp( logSecondarySpeciesConcentrations[j] ); - aggregatePrimarySpeciesConcentrations[i] += params.stoichiometricMatrix( j, i+numSecondarySpecies ) * secondarySpeciesConcentrations_j; - mobileAggregatePrimarySpeciesConcentrations[i] += params.stoichiometricMatrix( j, i+numSecondarySpecies ) * secondarySpeciesConcentrations_j * params.mobileSecondarySpeciesFlag( j ); - for( int k=0; k +HPCREACT_HOST_DEVICE +inline +void calculateTotalAndMobileAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, + ARRAY_1D_TO_CONST2 const & logPrimaryActivities, + ARRAY_2D_TO_CONST const & dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + ARRAY_1D_SECONDARY & logSecondarySpeciesConcentrations, + ARRAY_1D_PRIMARY & aggregatePrimarySpeciesConcentrations, + ARRAY_1D_PRIMARY & mobileAggregatePrimarySpeciesConcentrations, + ARRAY_2D & dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations, + ARRAY_2D & dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ) +{ + static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); - dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations( i, k ) += params.stoichiometricMatrix( j, i+numSecondarySpecies ) * - dSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentration * - params.mobileSecondarySpeciesFlag( j ); - } - } + if constexpr( numSecondarySpecies > 0 ) + { + massActions_impl::calculateTotalAndMobileAggregatePrimaryConcentrationsFromActivitiesWrtLogC< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logPrimaryActivities, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + aggregatePrimarySpeciesConcentrations, + mobileAggregatePrimarySpeciesConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations, + dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + } + else + { + HPCREACT_UNUSED_VAR( logPrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( logPrimaryActivities ); + HPCREACT_UNUSED_VAR( dLogPrimaryActivities_dLogPrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( logSecondarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( aggregatePrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( mobileAggregatePrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); } } diff --git a/src/reactions/reactionsSystems/EquilibriumReactions.hpp b/src/reactions/reactionsSystems/EquilibriumReactions.hpp index 8e0b79f..8e0baea 100644 --- a/src/reactions/reactionsSystems/EquilibriumReactions.hpp +++ b/src/reactions/reactionsSystems/EquilibriumReactions.hpp @@ -15,6 +15,7 @@ #include "common/CArrayWrapper.hpp" #include "common/DirectSystemSolve.hpp" #include "common/printers.hpp" +#include "constitutive/activity/activity.hpp" #include @@ -71,6 +72,7 @@ class EquilibriumReactions void enforceEquilibrium_Extents( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration0, ARRAY_1D & speciesConcentration ); @@ -95,6 +97,7 @@ class EquilibriumReactions void enforceEquilibrium_LogAggregate( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration0, ARRAY_1D & speciesConcentration ); @@ -125,6 +128,7 @@ class EquilibriumReactions void enforceEquilibrium_Aggregate( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & targetAggregatePrimarySpeciesConcentration, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentration0, ARRAY_1D & speciesConcentration ); @@ -152,6 +156,7 @@ class EquilibriumReactions static HPCREACT_HOST_DEVICE void computeResidualAndJacobianReactionExtents( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration0, ARRAY_1D_TO_CONST2 const & xi, ARRAY_1D & residual, @@ -180,6 +185,7 @@ class EquilibriumReactions static HPCREACT_HOST_DEVICE void computeResidualAndJacobianAggregatePrimaryConcentrations( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & targetAggregatePrimaryConcentrations, ARRAY_1D_TO_CONST2 const & logPrimarySpeciesConcentration, ARRAY_1D & residual, diff --git a/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp b/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp index c3222f6..380bb08 100644 --- a/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp +++ b/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp @@ -37,24 +37,84 @@ EquilibriumReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, ACTIVITY_MODEL >::computeResidualAndJacobianAggregatePrimaryConcentrations( RealType const & temperature, - PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & targetAggregatePrimaryConcentrations, - ARRAY_1D_TO_CONST2 const & logPrimarySpeciesConcentration, - ARRAY_1D & residual, - ARRAY_2D & jacobian ) + PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, + ARRAY_1D_TO_CONST const & targetAggregatePrimaryConcentrations, + ARRAY_1D_TO_CONST2 const & logPrimarySpeciesConcentration, + ARRAY_1D & residual, + ARRAY_2D & jacobian ) { HPCREACT_UNUSED_VAR( temperature ); + static constexpr int numSpecies = PARAMS_DATA::numSpecies(); + static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); + static constexpr int numSecondarySpeciesStorage = numSecondarySpecies > 0 ? numSecondarySpecies : 1; static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); RealType aggregatePrimaryConcentrations[numPrimarySpecies] = {0.0}; + RealType logPrimaryActivities[numPrimarySpecies] = {0.0}; + RealType dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[numPrimarySpecies][numPrimarySpecies] = {{0.0}}; ARRAY_2D dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations = {{{0.0}}}; - + if constexpr( numPrimarySpecies > 0 ) + { + RealType logSpeciesConcentration[numSpecies] = {0.0}; + RealType logActivities[numSpecies] = {0.0}; + RealType dLogActivities_dLogSpeciesConcentrations[numSpecies][numSpecies] = {{0.0}}; + + RealType dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations[numSecondarySpeciesStorage][numPrimarySpecies] = {{0.0}}; + if constexpr( numSecondarySpecies > 0 ) + { + RealType logSecondarySpeciesConcentrations[numSecondarySpecies] = {0.0}; + massActions::calculateLogSecondarySpeciesConcentrationWrtLogC< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentration, + logSecondarySpeciesConcentrations, + dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations ); + for( IndexType i = 0; i < numSecondarySpecies; ++i ) + { + logSpeciesConcentration[i] = logSecondarySpeciesConcentrations[i]; + } + } + + for( IndexType i = 0; i < numPrimarySpecies; ++i ) + { + logSpeciesConcentration[i + numSecondarySpecies] = logPrimarySpeciesConcentration[i]; + } + + calculateActivities< RealType, + IntType, + IndexType, + ACTIVITY_MODEL, + true >( activityParams, + logSpeciesConcentration, + logActivities, + dLogActivities_dLogSpeciesConcentrations ); + + for( IndexType i = 0; i < numPrimarySpecies; ++i ) + { + IndexType const fullRow = i + numSecondarySpecies; + logPrimaryActivities[i] = logActivities[fullRow]; + + for( IndexType j = 0; j < numPrimarySpecies; ++j ) + { + RealType value = dLogActivities_dLogSpeciesConcentrations[fullRow][j + numSecondarySpecies]; + for( IndexType k = 0; k < numSecondarySpecies; ++k ) + { + value += dLogActivities_dLogSpeciesConcentrations[fullRow][k] * + dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations[k][j]; + } + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[i][j] = value; + } + } + } massActions::calculateAggregatePrimaryConcentrationsWrtLogC< REAL_TYPE, INT_TYPE, INDEX_TYPE >( params, - logPrimarySpeciesConcentration, - aggregatePrimaryConcentrations, - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + logPrimarySpeciesConcentration, + logPrimaryActivities, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + aggregatePrimaryConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); for( IndexType i=0; i::enforceEquilibrium_LogAggregate( REAL_TYPE const & temperature, - PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentration0, - ARRAY_1D & logPrimarySpeciesConcentration ) + PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, + ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentration0, + ARRAY_1D & logPrimarySpeciesConcentration ) { HPCREACT_UNUSED_VAR( temperature ); static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); @@ -97,6 +158,7 @@ EquilibriumReactions< REAL_TYPE, enforceEquilibrium_Aggregate( temperature, params, + activityParams, targetAggregatePrimarySpeciesConcentration, logPrimarySpeciesConcentration0, logPrimarySpeciesConcentration ); @@ -117,10 +179,11 @@ EquilibriumReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, ACTIVITY_MODEL >::enforceEquilibrium_Aggregate( REAL_TYPE const & temperature, - PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & targetAggregatePrimarySpeciesConcentration, - ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentration0, - ARRAY_1D & logPrimarySpeciesConcentration ) + PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, + ARRAY_1D_TO_CONST const & targetAggregatePrimarySpeciesConcentration, + ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentration0, + ARRAY_1D & logPrimarySpeciesConcentration ) { if constexpr( PARAMS_DATA::numSecondarySpecies() <= 0 ) { @@ -150,6 +213,7 @@ EquilibriumReactions< REAL_TYPE, { computeResidualAndJacobianAggregatePrimaryConcentrations( temperature, params, + activityParams, targetAggregatePrimarySpeciesConcentration, logPrimarySpeciesConcentration, residual, diff --git a/src/reactions/reactionsSystems/EquilibriumReactionsReactionExtents_impl.hpp b/src/reactions/reactionsSystems/EquilibriumReactionsReactionExtents_impl.hpp index d3742d1..c14df63 100644 --- a/src/reactions/reactionsSystems/EquilibriumReactionsReactionExtents_impl.hpp +++ b/src/reactions/reactionsSystems/EquilibriumReactionsReactionExtents_impl.hpp @@ -37,11 +37,12 @@ EquilibriumReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, ACTIVITY_MODEL >::computeResidualAndJacobianReactionExtents( REAL_TYPE const & temperature, - PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & speciesConcentration0, - ARRAY_1D_TO_CONST2 const & xi, - ARRAY_1D & residual, - ARRAY_2D & jacobian ) + PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, + ARRAY_1D_TO_CONST const & speciesConcentration0, + ARRAY_1D_TO_CONST2 const & xi, + ARRAY_1D & residual, + ARRAY_2D & jacobian ) { HPCREACT_UNUSED_VAR( temperature ); @@ -59,6 +60,16 @@ EquilibriumReactions< REAL_TYPE, } } + RealType activities[numSpecies] = { 0.0 }; + RealType dActivities_dConcentration[numSpecies][numSpecies] = {{ 0.0 }}; + calculateActivities< RealType, + IntType, + IndexType, + ACTIVITY_MODEL, + false >( activityParams, + speciesConcentration, + activities, + dActivities_dConcentration ); // loop over reactions for( IndexType a=0; a 0.0 ) { // reverse reaction - reverseProduct *= pow( speciesConcentration[i], s_ai ); + reverseProduct *= pow( activities[i], s_ai ); // derivative of reverse product with respect to xi for( IndexType b=0; b::enforceEquilibrium_Extents( REAL_TYPE const & temperature, - PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & speciesConcentration0, - ARRAY_1D & speciesConcentration ) + PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, + ARRAY_1D_TO_CONST const & speciesConcentration0, + ARRAY_1D & speciesConcentration ) { HPCREACT_UNUSED_VAR( temperature ); static constexpr int numSpecies = PARAMS_DATA::numSpecies(); @@ -142,6 +164,7 @@ EquilibriumReactions< REAL_TYPE, { computeResidualAndJacobianReactionExtents( temperature, params, + activityParams, speciesConcentration0, xi, residual, diff --git a/src/reactions/reactionsSystems/KineticReactions.hpp b/src/reactions/reactionsSystems/KineticReactions.hpp index 1a1b6ea..c609ef1 100644 --- a/src/reactions/reactionsSystems/KineticReactions.hpp +++ b/src/reactions/reactionsSystems/KineticReactions.hpp @@ -74,10 +74,14 @@ class KineticReactions RealType dActivities_dConcentration[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; RealType dReactionRates_dActivities[ PARAMS_DATA::numReactions() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; - calculateActivities( activityParams, - speciesConcentration, - activities, - dActivities_dConcentration ); + calculateActivities< RealType, + IntType, + IndexType, + ACTIVITY_MODEL, + LOGE_CONCENTRATION >( activityParams, + speciesConcentration, + activities, + dActivities_dConcentration ); computeReactionRates< PARAMS_DATA, true >( temperature, params, @@ -125,17 +129,20 @@ class KineticReactions RealType dActivities_dConcentration[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; RealType dReactionRates_dActivities[ PARAMS_DATA::numReactions() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; - calculateActivities( activityParams, - speciesConcentration, - activities, - dActivities_dConcentration ); + calculateActivities< RealType, + IntType, + IndexType, + ACTIVITY_MODEL, + LOGE_CONCENTRATION >( activityParams, + speciesConcentration, + activities, + dActivities_dConcentration ); computeReactionRates< PARAMS_DATA, false >( temperature, - params, - activityParams, - activities, - reactionRates, - dReactionRates_dActivities ); + params, + activities, + reactionRates, + dReactionRates_dActivities ); HPCREACT_UNUSED_VAR( dReactionRates_dActivities ); } @@ -291,10 +298,14 @@ class KineticReactions RealType activities[ PARAMS_DATA::numSpecies() ]; RealType dActivities_dConcentration[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; - calculateActivities( activityParams, - speciesConcentration, - activities, - dActivities_dConcentration ); + calculateActivities< RealType, + IntType, + IndexType, + ACTIVITY_MODEL, + LOGE_CONCENTRATION >( activityParams, + speciesConcentration, + activities, + dActivities_dConcentration ); computeSpeciesRates_impl< PARAMS_DATA, false >( temperature, params, diff --git a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp index 8449757..abe0dbf 100644 --- a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp +++ b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions.hpp @@ -94,6 +94,7 @@ class MixedEquilibriumKineticReactions static HPCREACT_HOST_DEVICE inline void updateMixedSystem( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, ARRAY_1D_SECONDARY & logSecondarySpeciesConcentrations, @@ -106,14 +107,9 @@ class MixedEquilibriumKineticReactions ARRAY_1D_PRIMARY & aggregateSpeciesRates, ARRAY_2D_PRIMARY & dAggregateSpeciesRates_dLogPrimarySpeciesConcentrations ) { - - RealType logPrimaryActivities[ PARAMS_DATA::numPrimarySpecies() ] = { 0.0 }; - RealType logSecondaryActivities[ PARAMS_DATA::numSecondarySpecies() ] = { 0.0 }; - RealType dLogPrimaryActivites_dLogPrimarySpeciesConcentrations[ PARAMS_DATA::numPrimarySpecies() ][ PARAMS_DATA::numPrimarySpecies() ] = { { 0.0 } }; - RealType dLogSecondaryActivites_dLogPrimarySpeciesConcentrations[ PARAMS_DATA::numSecondarySpecies() ][ PARAMS_DATA::numPrimarySpecies() ] = { { 0.0 } }; - updateMixedSystem_impl( temperature, params, + activityParams, logPrimarySpeciesConcentrations, surfaceArea, logSecondarySpeciesConcentrations, @@ -153,6 +149,7 @@ class MixedEquilibriumKineticReactions static HPCREACT_HOST_DEVICE inline void computeReactionRates( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST2 const & logSecondarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, @@ -163,6 +160,7 @@ class MixedEquilibriumKineticReactions computeReactionRates_impl( temperature, params, + activityParams, logPrimarySpeciesConcentrations, logSecondarySpeciesConcentrations, surfaceArea, @@ -255,6 +253,7 @@ class MixedEquilibriumKineticReactions static HPCREACT_HOST_DEVICE void updateMixedSystem_impl( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, ARRAY_1D_SECONDARY & logSecondarySpeciesConcentrations, diff --git a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp index 2a23ff8..06d2566 100644 --- a/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp +++ b/src/reactions/reactionsSystems/MixedEquilibriumKineticReactions_impl.hpp @@ -48,6 +48,7 @@ MixedEquilibriumKineticReactions< REAL_TYPE, LOGE_CONCENTRATION >::updateMixedSystem_impl( RealType const & temperature, PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, ARRAY_1D_TO_CONST_KINETIC const & surfaceArea, ARRAY_1D_SECONDARY & logSecondarySpeciesConcentrations, @@ -60,13 +61,68 @@ MixedEquilibriumKineticReactions< REAL_TYPE, ARRAY_1D_PRIMARY & aggregateSpeciesRates, ARRAY_2D_PRIMARY & dAggregateSpeciesRates_dLogPrimarySpeciesConcentrations ) { + constexpr IntType numSpecies = PARAMS_DATA::numSpecies(); + constexpr IntType numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); + constexpr IntType numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); + if constexpr( PARAMS_DATA::numEquilibriumReactions() > 0 ) { + RealType logSpeciesConcentration[numSpecies] = { 0.0 }; + RealType logSpeciesActivities[numSpecies] = { 0.0 }; + RealType dLogSpeciesActivities_dLogSpeciesConcentrations[numSpecies][numSpecies] = {{ 0.0 }}; + RealType logPrimaryActivities[numPrimarySpecies] = { 0.0 }; + RealType dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[numPrimarySpecies][numPrimarySpecies] = {{ 0.0 }}; + RealType logSecondarySpeciesConcentrations_guess[numSecondarySpecies] = { 0.0 }; + RealType dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations[numSecondarySpecies][numPrimarySpecies] = {{ 0.0 }}; + + massActions::calculateLogSecondarySpeciesConcentrationWrtLogC< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params.equilibriumReactionsParameters(), + logPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations_guess, + dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations ); + for( IntType i = 0; i < numSecondarySpecies; ++i ) + { + logSpeciesConcentration[i] = logSecondarySpeciesConcentrations_guess[i]; + } + for( IntType i = 0; i < numPrimarySpecies; ++i ) + { + logSpeciesConcentration[i + numSecondarySpecies] = logPrimarySpeciesConcentrations[i]; + } + + calculateActivities< RealType, + IntType, + IndexType, + ACTIVITY_MODEL, + true >( activityParams, + logSpeciesConcentration, + logSpeciesActivities, + dLogSpeciesActivities_dLogSpeciesConcentrations ); + + for( IntType i = 0; i < numPrimarySpecies; ++i ) + { + IntType const fullRow = i + numSecondarySpecies; + logPrimaryActivities[i] = logSpeciesActivities[fullRow]; + + for( IntType j = 0; j < numPrimarySpecies; ++j ) + { + RealType value = dLogSpeciesActivities_dLogSpeciesConcentrations[fullRow][j + numSecondarySpecies]; + for( IntType k = 0; k < numSecondarySpecies; ++k ) + { + value += dLogSpeciesActivities_dLogSpeciesConcentrations[fullRow][k] * + dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations[k][j]; + } + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[i][j] = value; + } + } + // 1. Compute new aggregate species from primary species massActions::calculateTotalAndMobileAggregatePrimaryConcentrationsWrtLogC< REAL_TYPE, INT_TYPE, INDEX_TYPE >( params.equilibriumReactionsParameters(), logPrimarySpeciesConcentrations, + logPrimaryActivities, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, logSecondarySpeciesConcentrations, aggregatePrimarySpeciesConcentrations, mobileAggregatePrimarySpeciesConcentrations, @@ -75,8 +131,6 @@ MixedEquilibriumKineticReactions< REAL_TYPE, } else { - constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); - for( int i = 0; i < numPrimarySpecies; ++i ) { REAL_TYPE const speciesConcentration_i = exp( logPrimarySpeciesConcentrations[i] ); @@ -92,6 +146,7 @@ MixedEquilibriumKineticReactions< REAL_TYPE, // 2. Compute the reaction rates for all kinetic reactions computeReactionRates( temperature, params, + activityParams, logPrimarySpeciesConcentrations, logSecondarySpeciesConcentrations, surfaceArea, @@ -108,7 +163,10 @@ MixedEquilibriumKineticReactions< REAL_TYPE, } else { - GEOS_UNUSED_VAR( reactionRates, dReactionRates_dLogPrimarySpeciesConcentrations, aggregateSpeciesRates, dAggregateSpeciesRates_dLogPrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( reactionRates ); + HPCREACT_UNUSED_VAR( dReactionRates_dLogPrimarySpeciesConcentrations ); + HPCREACT_UNUSED_VAR( aggregateSpeciesRates ); + HPCREACT_UNUSED_VAR( dAggregateSpeciesRates_dLogPrimarySpeciesConcentrations ); } } @@ -179,12 +237,70 @@ MixedEquilibriumKineticReactions< REAL_TYPE, for( IntType j = 0; j < numPrimarySpecies; ++j ) { dReactionRates_dLogPrimarySpeciesConcentrations( i, j ) = reactionRatesDerivatives( i, j + numSecondarySpecies ); + } + } + + if constexpr( numSecondarySpecies > 0 ) + { + RealType logSpeciesActivities[numSpecies] = { 0.0 }; + RealType dLogSpeciesActivities_dLogSpeciesConcentrations[numSpecies][numSpecies] = {{ 0.0 }}; + RealType logPrimaryActivities[numPrimarySpecies] = { 0.0 }; + RealType dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[numPrimarySpecies][numPrimarySpecies] = {{ 0.0 }}; + RealType logSecondaryActivities[numSecondarySpecies] = { 0.0 }; + RealType dLogSecondaryActivities_dLogPrimaryActivities[numSecondarySpecies][numPrimarySpecies] = {{ 0.0 }}; + RealType dLogSecondaryActivities_dLogPrimarySpeciesConcentrations[numSecondarySpecies][numPrimarySpecies] = {{ 0.0 }}; - for( IntType k = 0; k < numSecondarySpecies; ++k ) + calculateActivities< RealType, + IntType, + IndexType, + ACTIVITY_MODEL, + true >( activityParams, + logSpeciesConcentration, + logSpeciesActivities, + dLogSpeciesActivities_dLogSpeciesConcentrations ); + + for( IntType i = 0; i < numPrimarySpecies; ++i ) + { + IntType const fullRow = i + numSecondarySpecies; + logPrimaryActivities[i] = logSpeciesActivities[fullRow]; + for( IntType j = 0; j < numPrimarySpecies; ++j ) { - RealType const dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations = params.stoichiometricMatrix( k, j + numSecondarySpecies ); + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[i][j] = + dLogSpeciesActivities_dLogSpeciesConcentrations[fullRow][j + numSecondarySpecies]; + } + } + + massActions::calculateLogSecondaryActivitiesWrtLogC< REAL_TYPE, + INT_TYPE, + INDEX_TYPE >( params.equilibriumReactionsParameters(), + logPrimaryActivities, + logSecondaryActivities, + dLogSecondaryActivities_dLogPrimaryActivities ); + HPCREACT_UNUSED_VAR( logSecondaryActivities ); - dReactionRates_dLogPrimarySpeciesConcentrations( i, j ) += reactionRatesDerivatives( i, k ) * dLogSecondarySpeciesConcentrations_dLogPrimarySpeciesConcentrations; + for( IntType k = 0; k < numSecondarySpecies; ++k ) + { + for( IntType j = 0; j < numPrimarySpecies; ++j ) + { + dLogSecondaryActivities_dLogPrimarySpeciesConcentrations[k][j] = 0.0; + for( IntType l = 0; l < numPrimarySpecies; ++l ) + { + dLogSecondaryActivities_dLogPrimarySpeciesConcentrations[k][j] += + dLogSecondaryActivities_dLogPrimaryActivities[k][l] * + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations[l][j]; + } + } + } + + for( IntType i = 0; i < numKineticReactions; ++i ) + { + for( IntType j = 0; j < numPrimarySpecies; ++j ) + { + for( IntType k = 0; k < numSecondarySpecies; ++k ) + { + dReactionRates_dLogPrimarySpeciesConcentrations( i, j ) += + reactionRatesDerivatives( i, k ) * dLogSecondaryActivities_dLogPrimarySpeciesConcentrations[k][j]; + } } } } diff --git a/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp b/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp index d259c0e..df1341a 100644 --- a/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp +++ b/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp @@ -54,6 +54,7 @@ template< typename REAL_TYPE, int RESIDUAL_FORM, typename PARAMS_DATA > void computeResidualAndJacobianTest( PARAMS_DATA const & params, + typename Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > >::Params const & activityParams, REAL_TYPE const (&initialSpeciesConcentration)[PARAMS_DATA::numSpecies()], REAL_TYPE const (&expectedResidual)[PARAMS_DATA::numReactions()], REAL_TYPE const (&expectedJacobian)[PARAMS_DATA::numReactions()][PARAMS_DATA::numReactions()] ) @@ -74,12 +75,13 @@ void computeResidualAndJacobianTest( PARAMS_DATA const & params, data.speciesConcentration[i] = initialSpeciesConcentration[i]; } - pmpl::genericKernelWrapper( 1, &data, [params, temperature] HPCREACT_DEVICE ( auto * const dataCopy ) + pmpl::genericKernelWrapper( 1, &data, [params, temperature, activityParams] HPCREACT_DEVICE ( auto * const dataCopy ) { double xi[numReactions] = { 0.0 }; EquilibriumReactionsType::computeResidualAndJacobianReactionExtents( temperature, params, + activityParams, dataCopy->speciesConcentration, xi, dataCopy->residual, @@ -126,6 +128,7 @@ template< typename REAL_TYPE, int RESIDUAL_FORM, typename PARAMS_DATA > void testEnforceEquilibrium( PARAMS_DATA const & params, + typename Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > >::Params const & activityParams, REAL_TYPE const (&initialSpeciesConcentration)[PARAMS_DATA::numSpecies()], REAL_TYPE const (&expectedSpeciesConcentrations)[PARAMS_DATA::numSpecies()] ) { @@ -144,10 +147,11 @@ void testEnforceEquilibrium( PARAMS_DATA const & params, data.speciesConcentration0[i] = initialSpeciesConcentration[i]; } - pmpl::genericKernelWrapper( 1, &data, [params, temperature] HPCREACT_DEVICE ( auto * const dataCopy ) + pmpl::genericKernelWrapper( 1, &data, [params, temperature, activityParams] HPCREACT_DEVICE ( auto * const dataCopy ) { EquilibriumReactionsType::enforceEquilibrium_Extents( temperature, params, + activityParams, dataCopy->speciesConcentration0, dataCopy->speciesConcentration ); }); diff --git a/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp b/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp index 06c3b61..c0b86fb 100644 --- a/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp +++ b/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp @@ -32,6 +32,7 @@ template< typename REAL_TYPE, typename ACTIVITY_MODEL, typename PARAMS_DATA > void timeStepTest( PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, REAL_TYPE const dt, int const numSteps, REAL_TYPE const (&initialSpeciesConcentration)[PARAMS_DATA::numPrimarySpecies()], @@ -90,6 +91,7 @@ void timeStepTest( PARAMS_DATA const & params, EquilibriumReactionsType::enforceEquilibrium_LogAggregate( temperature, params.equilibriumReactionsParameters(), + activityParams, logPrimarySpeciesConcentration, logPrimarySpeciesConcentration ); @@ -110,6 +112,7 @@ void timeStepTest( PARAMS_DATA const & params, { MixedReactionsType::updateMixedSystem( temperature, params, + activityParams, logPrimarySpeciesConcentration, surfaceArea, logSecondarySpeciesConcentration, From 3bd3028562577baab35812cf32d3759fb924ee0d Mon Sep 17 00:00:00 2001 From: Randolph Settgast Date: Wed, 25 Feb 2026 11:24:01 -0800 Subject: [PATCH 08/19] missing file --- src/constitutive/activity/activity.hpp | 93 ++++++++++++++++++++++++++ 1 file changed, 93 insertions(+) create mode 100644 src/constitutive/activity/activity.hpp diff --git a/src/constitutive/activity/activity.hpp b/src/constitutive/activity/activity.hpp new file mode 100644 index 0000000..68c7cb7 --- /dev/null +++ b/src/constitutive/activity/activity.hpp @@ -0,0 +1,93 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: (BSD-3-Clause) + * + * Copyright (c) 2025- Lawrence Livermore National Security LLC + * All rights reserved + * + * See top level LICENSE files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +#pragma once + +#include "common/macros.hpp" + +#include + +namespace hpcReact +{ + +/** + * @brief Convert concentrations to activities and (optionally) map derivatives. + * @details + * When `LOGE_CONCENTRATION == false`, this is a direct pass-through to the activity + * model (`a(c)` and `da/dc`). + * When `LOGE_CONCENTRATION == true`, the input is interpreted as `log(c)` and the + * output as `log(a)`, with derivatives returned as `d log(a) / d log(c)`. + */ +template< typename REAL_TYPE, + typename INT_TYPE, + typename INDEX_TYPE, + typename ACTIVITY_MODEL, + bool LOGE_CONCENTRATION, + typename ARRAY_1D_TO_CONST, + typename ARRAY_1D, + typename ARRAY_2D > +HPCREACT_HOST_DEVICE +inline +void calculateActivities( typename ACTIVITY_MODEL::Params const & activityParams, + ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D & activities, + ARRAY_2D & dActivities_dConcentration ) +{ + HPCREACT_UNUSED_VAR( activityParams ); + HPCREACT_UNUSED_VAR( speciesConcentration ); + HPCREACT_UNUSED_VAR( activities ); + HPCREACT_UNUSED_VAR( dActivities_dConcentration ); + HPCREACT_UNUSED_VAR( sizeof( INT_TYPE ) ); + + static constexpr INDEX_TYPE numSpecies = ACTIVITY_MODEL::Params::numSpecies(); + + if constexpr( LOGE_CONCENTRATION ) + { + REAL_TYPE linearConcentration[numSpecies] = { 0.0 }; + REAL_TYPE linearActivities[numSpecies] = { 0.0 }; + REAL_TYPE dLinearActivities_dLinearConcentration[numSpecies][numSpecies] = {{ 0.0 }}; + + for( INDEX_TYPE i = 0; i < numSpecies; ++i ) + { + linearConcentration[i] = exp( speciesConcentration[i] ); + } + + ACTIVITY_MODEL::calculateActivities( activityParams, + linearConcentration, + linearActivities, + dLinearActivities_dLinearConcentration ); + + for( INDEX_TYPE i = 0; i < numSpecies; ++i ) + { + REAL_TYPE const ai = linearActivities[i]; + activities[i] = log( ai ); + + for( INDEX_TYPE j = 0; j < numSpecies; ++j ) + { + dActivities_dConcentration[i][j] = 0.0; + if( ai > 1.0e-300 ) + { + dActivities_dConcentration[i][j] = + dLinearActivities_dLinearConcentration[i][j] * linearConcentration[j] / ai; + } + } + } + } + else + { + ACTIVITY_MODEL::calculateActivities( activityParams, + speciesConcentration, + activities, + dActivities_dConcentration ); + } +} + +} // namespace hpcReact From e3fdc551d11590c25e24dc0d970107c522389f1d Mon Sep 17 00:00:00 2001 From: frankfeifan Date: Tue, 28 Jul 2026 11:05:17 -0700 Subject: [PATCH 09/19] uncrustify --- src/constitutive/activity/Bdot.hpp | 102 ++++++++-------- src/constitutive/activity/DebyeHuckel.hpp | 14 +-- src/constitutive/activity/Identity.hpp | 4 +- .../ionicStrength/SpeciatedIonicStrength.hpp | 48 ++++---- .../StoichiometricIonicStrength.hpp | 20 ++-- src/constitutive/unitTests/testBdot.cpp | 5 +- .../unitTests/testIonicStrength.cpp | 6 +- .../unitTests/testGenericChainReactions.cpp | 14 +-- .../unitTests/testKineticReactions.cpp | 25 ++-- .../unitTests/testMomasEasyCase.cpp | 2 +- .../unitTests/testMomasMediumCase.cpp | 2 +- .../testGeochemicalEquilibriumReactions.cpp | 2 +- .../testGeochemicalKineticReactions.cpp | 50 ++++---- .../testGeochemicalMixedReactions.cpp | 14 +-- src/reactions/massActions/MassActions.hpp | 110 +++++++++--------- ...ionsAggregatePrimaryConcentration_impl.hpp | 22 ++-- ...uilibriumReactionsReactionExtents_impl.hpp | 12 +- .../reactionsSystems/KineticReactions.hpp | 38 +++--- .../KineticReactions_impl.hpp | 20 ++-- src/reactions/reactionsSystems/Parameters.hpp | 3 - .../equilibriumReactionsTestUtilities.hpp | 40 +++---- .../kineticReactionsTestUtilities.hpp | 34 +++--- .../mixedReactionsTestUtilities.hpp | 56 ++++----- 23 files changed, 320 insertions(+), 323 deletions(-) diff --git a/src/constitutive/activity/Bdot.hpp b/src/constitutive/activity/Bdot.hpp index e34addc..fe2041d 100644 --- a/src/constitutive/activity/Bdot.hpp +++ b/src/constitutive/activity/Bdot.hpp @@ -27,75 +27,75 @@ class Bdot -struct Params : public IONIC_STRENGTH_TYPE::Params -{ - CArrayWrapper m_ionSizeParameter; - CArrayWrapper m_bdotParameter; -}; + struct Params : public IONIC_STRENGTH_TYPE::Params + { + CArrayWrapper< RealType, IONIC_STRENGTH_TYPE::Params::numSpecies() > m_ionSizeParameter; + CArrayWrapper< RealType, IONIC_STRENGTH_TYPE::Params::numSpecies() > m_bdotParameter; + }; -template< typename ARRAY_1D_TO_CONST, - typename ARRAY_1D, - typename ARRAY_2D > -static inline HPCREACT_HOST_DEVICE -void -calculateActivities( Params const & params, - ARRAY_1D_TO_CONST const & speciesConcentrations, - ARRAY_1D & activities, - ARRAY_2D & dActivities_dConcentrations ) -{ + template< typename ARRAY_1D_TO_CONST, + typename ARRAY_1D, + typename ARRAY_2D > + static inline HPCREACT_HOST_DEVICE + void + calculateActivities( Params const & params, + ARRAY_1D_TO_CONST const & speciesConcentrations, + ARRAY_1D & activities, + ARRAY_2D & dActivities_dConcentrations ) + { - RealType dIonicStrength_dConcentration[ Params::numSpecies() ]; - RealType const ionicStrength = IONIC_STRENGTH_TYPE::calculate( params, - speciesConcentrations, - dIonicStrength_dConcentration ); - RealType const sqrtI = sqrt(ionicStrength); - RealType const rho_w = 997.0479; // kg/m3 - RealType const eps_r = 78.54; // dimensionless - RealType const T_K = 298.15; - RealType const A_gamma = DebyeHuckel::A_gamma( T_K, rho_w, eps_r ); - RealType const B_gamma = DebyeHuckel::B_gamma( T_K, rho_w, eps_r ); - auto const & speciesCharge = params.m_speciesCharge; - auto const & a = params.m_ionSizeParameter; - auto const & b = params.m_bdotParameter; + RealType dIonicStrength_dConcentration[ Params::numSpecies() ]; + RealType const ionicStrength = IONIC_STRENGTH_TYPE::calculate( params, + speciesConcentrations, + dIonicStrength_dConcentration ); + RealType const sqrtI = sqrt( ionicStrength ); + RealType const rho_w = 997.0479; // kg/m3 + RealType const eps_r = 78.54; // dimensionless + RealType const T_K = 298.15; + RealType const A_gamma = DebyeHuckel< RealType >::A_gamma( T_K, rho_w, eps_r ); + RealType const B_gamma = DebyeHuckel< RealType >::B_gamma( T_K, rho_w, eps_r ); + auto const & speciesCharge = params.m_speciesCharge; + auto const & a = params.m_ionSizeParameter; + auto const & b = params.m_bdotParameter; - const IndexType numSpecies = params.numSpecies(); - for( IndexType i=0; i::log10_gamma( sqrtI, - speciesCharge[i], - a[i], - A_gamma, - B_gamma, - dlog10_gamma_dI ); - RealType const log10gamma = DebyeHuckel_term + b[i] * ionicStrength; - RealType const gamma = pow(10.0, log10gamma); - - activities[i] = speciesConcentrations[i] * gamma; - dActivities_dConcentrations[i][i] = gamma; - for( IndexType j=0; j::log10_gamma( sqrtI, + speciesCharge[i], + a[i], + A_gamma, + B_gamma, + dlog10_gamma_dI ); + RealType const log10gamma = DebyeHuckel_term + b[i] * ionicStrength; + RealType const gamma = pow( 10.0, log10gamma ); + + activities[i] = speciesConcentrations[i] * gamma; + dActivities_dConcentrations[i][i] = gamma; + for( IndexType j=0; j static inline HPCREACT_HOST_DEVICE void - calculateActivities( PARAMS const & , + calculateActivities( PARAMS const &, ARRAY_1D_TO_CONST const & speciesConcentrations, ARRAY_1D & activities, ARRAY_2D & dActivities_dConcentrations ) diff --git a/src/constitutive/ionicStrength/SpeciatedIonicStrength.hpp b/src/constitutive/ionicStrength/SpeciatedIonicStrength.hpp index 681be99..90b3753 100644 --- a/src/constitutive/ionicStrength/SpeciatedIonicStrength.hpp +++ b/src/constitutive/ionicStrength/SpeciatedIonicStrength.hpp @@ -25,37 +25,37 @@ class SpeciatedIonicStrength using RealType = REAL_TYPE; using IndexType = INDEX_TYPE; -struct Params -{ - - HPCREACT_HOST_DEVICE static constexpr IndexType numSpecies() { return NUM_SPECIES; } - HPCREACT_HOST_DEVICE constexpr CArrayWrapper< RealType, NUM_SPECIES > & speciesCharge() { return m_speciesCharge; } + struct Params + { - CArrayWrapper< RealType, NUM_SPECIES > m_speciesCharge; -}; + HPCREACT_HOST_DEVICE static constexpr IndexType numSpecies() { return NUM_SPECIES; } + HPCREACT_HOST_DEVICE constexpr CArrayWrapper< RealType, NUM_SPECIES > & speciesCharge() { return m_speciesCharge; } + CArrayWrapper< RealType, NUM_SPECIES > m_speciesCharge; + }; -template< typename ARRAY_1D_TO_CONST, - typename ARRAY_1D > -static inline HPCREACT_HOST_DEVICE -REAL_TYPE -calculate( Params const & params, - ARRAY_1D_TO_CONST const & speciesConcentration, - ARRAY_1D & dIonicStrength_dConcentration ) -{ - REAL_TYPE I = 0.0; - auto const & numSpecies = params.numSpecies(); - auto const & speciesCharge = params.m_speciesCharge; - for( int i=0; i + static inline HPCREACT_HOST_DEVICE + REAL_TYPE + calculate( Params const & params, + ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D & dIonicStrength_dConcentration ) { - dIonicStrength_dConcentration[i] = 0.5 * speciesCharge[i] * speciesCharge[i]; - I += speciesConcentration[i] * dIonicStrength_dConcentration[i]; + REAL_TYPE I = 0.0; + auto const & numSpecies = params.numSpecies(); + auto const & speciesCharge = params.m_speciesCharge; + for( int i=0; i -static inline HPCREACT_HOST_DEVICE -REAL_TYPE -calculate( ARRAY_1D_TO_CONST const & speciesConcentration, - ARRAY_1D_TO_CONST const & speciesCharge, - int const numSpecies ) -{ - return 0.0; -} + template< typename ARRAY_1D_TO_CONST > + static inline HPCREACT_HOST_DEVICE + REAL_TYPE + calculate( ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D_TO_CONST const & speciesCharge, + int const numSpecies ) + { + return 0.0; + } }; -} // namespace hpcReact \ No newline at end of file +} // namespace hpcReact diff --git a/src/constitutive/unitTests/testBdot.cpp b/src/constitutive/unitTests/testBdot.cpp index aec29bf..9eeca31 100644 --- a/src/constitutive/unitTests/testBdot.cpp +++ b/src/constitutive/unitTests/testBdot.cpp @@ -21,8 +21,7 @@ using namespace hpcReact; - -constexpr SpeciatedIonicStrength::Params testParams +constexpr SpeciatedIonicStrength< double, int, 3 >::Params testParams { // Species charge { 1.0, -1.0, 2.0 } @@ -38,7 +37,7 @@ TEST( testBdot, testIonicStrength ) dIonicStrength_dConcentration ); double expectedI = 0.5 * ( 0.1 * 1.0 * 1.0 + 0.2 * (-1.0) * (-1.0) + 0.3 * 2.0 * 2.0 ); EXPECT_DOUBLE_EQ( I, expectedI ); - + } diff --git a/src/constitutive/unitTests/testIonicStrength.cpp b/src/constitutive/unitTests/testIonicStrength.cpp index db13320..4356ec5 100644 --- a/src/constitutive/unitTests/testIonicStrength.cpp +++ b/src/constitutive/unitTests/testIonicStrength.cpp @@ -19,7 +19,7 @@ using namespace hpcReact; -using IonicStrength = SpeciatedIonicStrength; +using IonicStrength = SpeciatedIonicStrength< double, int, 3 >; constexpr IonicStrength::Params testParams { @@ -31,14 +31,14 @@ TEST( testBdot, testIonicStrength ) { double speciesConcentration[ testParams.numSpecies() ] = { 0.1, 0.2, 0.3 }; double dIonicStrength_dConcentration[ testParams.numSpecies() ]; - + double I = IonicStrength::calculate( testParams, speciesConcentration, dIonicStrength_dConcentration ); double expectedI = 0.5 * ( 0.1 * (-1.0) * (-1.0) + 0.2 * (-1.0) * (-1.0) + 0.3 * 2.0 * 2.0 ); EXPECT_DOUBLE_EQ( I, expectedI ); - + } diff --git a/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp b/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp index 5fded7d..4d566e7 100644 --- a/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp +++ b/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp @@ -47,15 +47,15 @@ TEST( testChainGenericKineticReactions, computeReactionRatesTest_chainReactionPa { { 0.05, 0.0, 0.0 }, { 0.0, 0.03, 0.0 }, { 0.0, 0.0, 0.02 } }; - computeReactionRatesTest< double, + computeReactionRatesTest< double, false, ActivityType >( serialAllKineticParams.kineticReactionsParameters(), - ChainGeneric::serialAllKineticIdentityActivityParams, - initialSpeciesConcentration, - surfaceArea, // No use. Just to pass something here - expectedReactionRates, - expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, + ChainGeneric::serialAllKineticIdentityActivityParams, + initialSpeciesConcentration, + surfaceArea, // No use. Just to pass something here + expectedReactionRates, + expectedReactionRatesDerivatives ); + computeReactionRatesTest< double, true, ActivityType >( serialAllKineticParams.kineticReactionsParameters(), ChainGeneric::serialAllKineticIdentityActivityParams, diff --git a/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp b/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp index ad720f8..86a1832 100644 --- a/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp +++ b/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp @@ -39,7 +39,7 @@ TEST( testKineticReactions, computeReactionRatesTest_simpleKineticTestRateParams { { 2.0, -0.5, 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.5, 0.25, 0.0 } }; - computeReactionRatesTest< double, + computeReactionRatesTest< double, false, ActivityType >( bulkGeneric::simpleKineticTestRateParams, bulkGeneric::simpleIdentityActivityTestParams, @@ -47,7 +47,7 @@ TEST( testKineticReactions, computeReactionRatesTest_simpleKineticTestRateParams surfaceArea, // No use. Just to pass something here expectedReactionRates, expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, + computeReactionRatesTest< double, true, ActivityType >( bulkGeneric::simpleKineticTestRateParams, bulkGeneric::simpleIdentityActivityTestParams, @@ -63,7 +63,7 @@ TEST( testKineticReactions, computeReactionRatesTest_simpleKineticTestRateParams { { 2.0, -0.5, 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.5, 0.25, 0.0 } }; - computeReactionRatesTest< double, + computeReactionRatesTest< double, false, ActivityType >( bulkGeneric::simpleKineticTestRateParams, bulkGeneric::simpleActivityTestParams, @@ -71,7 +71,7 @@ TEST( testKineticReactions, computeReactionRatesTest_simpleKineticTestRateParams surfaceArea, // No use. Just to pass something here expectedReactionRates, expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, + computeReactionRatesTest< double, true, ActivityType >( bulkGeneric::simpleKineticTestRateParams, bulkGeneric::simpleActivityTestParams, @@ -98,16 +98,16 @@ TEST( testKineticReactions, computeSpeciesRatesTest_simpleKineticTestRateParams { 0.0, 0.0, -0.5, -0.25, 0.0 }, { 0.0, 0.0, 1.0, 0.5, 0.0 } }; - computeSpeciesRatesTest< double, + computeSpeciesRatesTest< double, false, ActivityType >( bulkGeneric::simpleKineticTestRateParams, - bulkGeneric::simpleIdentityActivityTestParams, - initialSpeciesConcentration, - expectedSpeciesRates, - expectedSpeciesRatesDerivatives ); + bulkGeneric::simpleIdentityActivityTestParams, + initialSpeciesConcentration, + expectedSpeciesRates, + expectedSpeciesRatesDerivatives ); - computeSpeciesRatesTest< double, - true, + computeSpeciesRatesTest< double, + true, ActivityType >( bulkGeneric::simpleKineticTestRateParams, bulkGeneric::simpleIdentityActivityTestParams, initialSpeciesConcentration, @@ -120,7 +120,8 @@ TEST( testKineticReactions, computeSpeciesRatesTest_simpleKineticTestRateParams // TEST( testKineticReactions, testTimeStep ) // { // double const initialSpeciesConcentration[5] = { 1.0, 1.0e-16, 0.5, 1.0, 1.0e-16 }; -// double const expectedSpeciesConcentrations[5] = { 3.92138293924124e-01, 3.03930853037938e-01, 5.05945480771998e-01, 7.02014627734060e-01, 5.95970744531880e-01 }; +// double const expectedSpeciesConcentrations[5] = { 3.92138293924124e-01, 3.03930853037938e-01, 5.05945480771998e-01, +// 7.02014627734060e-01, 5.95970744531880e-01 }; // timeStepTest< double, false >( bulkGeneric::simpleKineticTestRateParams, // 2.0, diff --git a/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp b/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp index 5ef411c..82ffc31 100644 --- a/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp +++ b/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp @@ -31,7 +31,7 @@ void testMoMasAllEquilibriumHelper() using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, int, int, - Identity< double, int, SpeciatedIonicStrength< double, int, numSpecies > >>; + Identity< double, int, SpeciatedIonicStrength< double, int, numSpecies > > >; double logPrimarySpeciesConcentration[numPrimarySpecies]; diff --git a/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp b/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp index 944edc1..485b8b4 100644 --- a/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp +++ b/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp @@ -30,7 +30,7 @@ void testMoMasMediumEquilibriumHelper() using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, int, int, - Identity< double, int, SpeciatedIonicStrength< double, int, numSpecies > >>; + Identity< double, int, SpeciatedIonicStrength< double, int, numSpecies > > >; diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp index dc13788..ed630da 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp @@ -110,7 +110,7 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium2 ) using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double, int, int, - Bdot< double, int, SpeciatedIonicStrength< double, int, numSpecies > >>; + Bdot< double, int, SpeciatedIonicStrength< double, int, numSpecies > > >; double const initialPrimarySpeciesConcentration[numPrimarySpecies] = { diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp index 8235611..c25c234 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp @@ -82,17 +82,17 @@ TEST( testKineticReactions, computeReactionRatesTest_carbonateSystemAllKinetic ) }; using ActivityType = carbonateIdentityActivityType; - - computeReactionRatesTest< double, + + computeReactionRatesTest< double, false, ActivityType >( carbonateSystemAllKinetic.kineticReactionsParameters(), - typename ActivityType::Params(), - initialSpeciesConcentration, - surfaceArea, // No use. Just to pass something here - expectedReactionRates, - expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, + typename ActivityType::Params(), + initialSpeciesConcentration, + surfaceArea, // No use. Just to pass something here + expectedReactionRates, + expectedReactionRatesDerivatives ); + computeReactionRatesTest< double, true, ActivityType >( carbonateSystemAllKinetic.kineticReactionsParameters(), typename ActivityType::Params(), @@ -135,18 +135,18 @@ TEST( testKineticReactions, computeReactionRatesQuotientTest_carbonateSystem ) using ActivityType = carbonateIdentityActivityType; - computeReactionRatesTest< double, - false, + computeReactionRatesTest< double, + false, ActivityType >( carbonateSystem.kineticReactionsParameters(), - typename ActivityType::Params(), - initialSpeciesConcentration, - surfaceArea, - expectedReactionRates, - expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, - true, + typename ActivityType::Params(), + initialSpeciesConcentration, + surfaceArea, + expectedReactionRates, + expectedReactionRatesDerivatives ); + computeReactionRatesTest< double, + true, ActivityType >( carbonateSystem.kineticReactionsParameters(), - typename ActivityType::Params(), + typename ActivityType::Params(), initialSpeciesConcentration, surfaceArea, expectedReactionRates, @@ -237,7 +237,7 @@ TEST( testKineticReactions, computeReactionRatesQuotientTest_carbonateSystem ) // using ActivityType = carbonateIdentityActivityType; -// timeStepTest< double, +// timeStepTest< double, // false, // ActivityType >( carbonateSystemAllKinetic.kineticReactionsParameters(), // ActivityType::Params(), @@ -246,12 +246,12 @@ TEST( testKineticReactions, computeReactionRatesQuotientTest_carbonateSystem ) // initialSpeciesConcentration, // expectedSpeciesConcentrations ); - // ln(c) as the primary variable results in a singular system. - // timeStepTest< double, true >( simpleKineticTestRateParams, - // 2.0, - // 10, - // initialSpeciesConcentration, - // expectedSpeciesConcentrations ); +// ln(c) as the primary variable results in a singular system. +// timeStepTest< double, true >( simpleKineticTestRateParams, +// 2.0, +// 10, +// initialSpeciesConcentration, +// expectedSpeciesConcentrations ); //} int main( int argc, char * * argv ) diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp index 87e2000..0c03278 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp @@ -52,14 +52,14 @@ TEST( testMixedReactions, testTimeStep_carbonateSystem ) 1.070434904554991 // Na+1 }; - using ActivityModelType = Bdot< double, int, SpeciatedIonicStrength< double, int, carbonateSystemType::numSpecies() > >; + using ActivityModelType = Bdot< double, int, SpeciatedIonicStrength< double, int, carbonateSystemType::numSpecies () > >; timeStepTest< double, true, ActivityModelType >( carbonateSystem, - carbonateNosolidActivityParams, - 1.0, - 10, - initialAggregateSpeciesConcentration, - surfaceArea, - expectedSpeciesConcentrations ); + carbonateNosolidActivityParams, + 1.0, + 10, + initialAggregateSpeciesConcentration, + surfaceArea, + expectedSpeciesConcentrations ); } diff --git a/src/reactions/massActions/MassActions.hpp b/src/reactions/massActions/MassActions.hpp index 03d8259..3c24046 100644 --- a/src/reactions/massActions/MassActions.hpp +++ b/src/reactions/massActions/MassActions.hpp @@ -160,14 +160,14 @@ template< typename REAL_TYPE, HPCREACT_HOST_DEVICE inline void calculateTotalAndMobileAggregatePrimaryConcentrationsFromActivitiesWrtLogC( PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, - ARRAY_1D_TO_CONST2 const & logPrimaryActivities, - ARRAY_2D_TO_CONST const & dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, - ARRAY_1D_SECONDARY & logSecondaryActivities, - ARRAY_1D_PRIMARY & aggregatePrimarySpeciesConcentrations, - ARRAY_1D_PRIMARY & mobileAggregatePrimarySpeciesConcentrations, - ARRAY_2D & dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations, - ARRAY_2D & dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ) + ARRAY_1D_TO_CONST const & logPrimarySpeciesConcentrations, + ARRAY_1D_TO_CONST2 const & logPrimaryActivities, + ARRAY_2D_TO_CONST const & dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + ARRAY_1D_SECONDARY & logSecondaryActivities, + ARRAY_1D_PRIMARY & aggregatePrimarySpeciesConcentrations, + ARRAY_1D_PRIMARY & mobileAggregatePrimarySpeciesConcentrations, + ARRAY_2D & dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations, + ARRAY_2D & dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ) { static constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies(); static constexpr int numSecondarySpecies = PARAMS_DATA::numSecondarySpecies(); @@ -290,9 +290,9 @@ void calculateLogSecondaryActivitiesWrtLogC( PARAMS_DATA const & params, ARRAY_2D & dLogSecondaryActivities_dLogPrimaryActivities ) { massActions_impl::calculateLogSecondaryActivities< REAL_TYPE, INT_TYPE, INDEX_TYPE >( params, - logPrimaryActivities, - logSecondaryActivities, - [&]( const int j, const int k, REAL_TYPE const value ) + logPrimaryActivities, + logSecondaryActivities, + [&]( const int j, const int k, REAL_TYPE const value ) { dLogSecondaryActivities_dLogPrimaryActivities[j][k] = value; } ); @@ -364,14 +364,14 @@ void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, } massActions_impl::calculateAggregatePrimaryConcentrationsFromActivitiesWrtLogC< REAL_TYPE, - INT_TYPE, - INDEX_TYPE >( params, - logPrimarySpeciesConcentrations, - logPrimarySpeciesConcentrations, - dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, - logSecondarySpeciesConcentrations, - aggregatePrimarySpeciesConcentrations, - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logPrimarySpeciesConcentrations, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + aggregatePrimarySpeciesConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); } template< typename REAL_TYPE, @@ -438,14 +438,14 @@ void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, REAL_TYPE logSecondarySpeciesConcentrations[numSecondarySpecies] = {0}; massActions_impl::calculateAggregatePrimaryConcentrationsFromActivitiesWrtLogC< REAL_TYPE, - INT_TYPE, - INDEX_TYPE >( params, - logPrimarySpeciesConcentrations, - logPrimaryActivities, - dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, - logSecondarySpeciesConcentrations, - aggregatePrimarySpeciesConcentrations, - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logPrimaryActivities, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + aggregatePrimarySpeciesConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); } else { @@ -480,14 +480,14 @@ void calculateAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA const & params, { REAL_TYPE logSecondarySpeciesConcentrations[numSecondarySpecies] = { 0.0 }; massActions_impl::calculateAggregatePrimaryConcentrationsFromActivitiesWrtLogC< REAL_TYPE, - INT_TYPE, - INDEX_TYPE >( params, - logPrimarySpeciesConcentrations, - logPrimaryActivities, - dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, - logSecondarySpeciesConcentrations, - aggregatePrimarySpeciesConcentrations, - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logPrimaryActivities, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + aggregatePrimarySpeciesConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); } else { @@ -526,16 +526,16 @@ void calculateTotalAndMobileAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA c } massActions_impl::calculateTotalAndMobileAggregatePrimaryConcentrationsFromActivitiesWrtLogC< REAL_TYPE, - INT_TYPE, - INDEX_TYPE >( params, - logPrimarySpeciesConcentrations, - logPrimarySpeciesConcentrations, - dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, - logSecondarySpeciesConcentrations, - aggregatePrimarySpeciesConcentrations, - mobileAggregatePrimarySpeciesConcentrations, - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations, - dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logPrimarySpeciesConcentrations, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + aggregatePrimarySpeciesConcentrations, + mobileAggregatePrimarySpeciesConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations, + dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); } template< typename REAL_TYPE, @@ -565,16 +565,16 @@ void calculateTotalAndMobileAggregatePrimaryConcentrationsWrtLogC( PARAMS_DATA c if constexpr( numSecondarySpecies > 0 ) { massActions_impl::calculateTotalAndMobileAggregatePrimaryConcentrationsFromActivitiesWrtLogC< REAL_TYPE, - INT_TYPE, - INDEX_TYPE >( params, - logPrimarySpeciesConcentrations, - logPrimaryActivities, - dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, - logSecondarySpeciesConcentrations, - aggregatePrimarySpeciesConcentrations, - mobileAggregatePrimarySpeciesConcentrations, - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations, - dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + INT_TYPE, + INDEX_TYPE >( params, + logPrimarySpeciesConcentrations, + logPrimaryActivities, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + logSecondarySpeciesConcentrations, + aggregatePrimarySpeciesConcentrations, + mobileAggregatePrimarySpeciesConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations, + dMobileAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); } else { diff --git a/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp b/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp index 380bb08..e8ed51a 100644 --- a/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp +++ b/src/reactions/reactionsSystems/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp @@ -37,12 +37,12 @@ EquilibriumReactions< REAL_TYPE, INT_TYPE, INDEX_TYPE, ACTIVITY_MODEL >::computeResidualAndJacobianAggregatePrimaryConcentrations( RealType const & temperature, - PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, - ARRAY_1D_TO_CONST const & targetAggregatePrimaryConcentrations, - ARRAY_1D_TO_CONST2 const & logPrimarySpeciesConcentration, - ARRAY_1D & residual, - ARRAY_2D & jacobian ) + PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, + ARRAY_1D_TO_CONST const & targetAggregatePrimaryConcentrations, + ARRAY_1D_TO_CONST2 const & logPrimarySpeciesConcentration, + ARRAY_1D & residual, + ARRAY_2D & jacobian ) { HPCREACT_UNUSED_VAR( temperature ); static constexpr int numSpecies = PARAMS_DATA::numSpecies(); @@ -110,11 +110,11 @@ EquilibriumReactions< REAL_TYPE, } massActions::calculateAggregatePrimaryConcentrationsWrtLogC< REAL_TYPE, INT_TYPE, INDEX_TYPE >( params, - logPrimarySpeciesConcentration, - logPrimaryActivities, - dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, - aggregatePrimaryConcentrations, - dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); + logPrimarySpeciesConcentration, + logPrimaryActivities, + dLogPrimaryActivities_dLogPrimarySpeciesConcentrations, + aggregatePrimaryConcentrations, + dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations ); for( IndexType i=0; i::computeResidualAndJacobianReactionExtents( REAL_TYPE const & temperature, - PARAMS_DATA const & params, - typename ACTIVITY_MODEL::Params const & activityParams, - ARRAY_1D_TO_CONST const & speciesConcentration0, - ARRAY_1D_TO_CONST2 const & xi, - ARRAY_1D & residual, - ARRAY_2D & jacobian ) + PARAMS_DATA const & params, + typename ACTIVITY_MODEL::Params const & activityParams, + ARRAY_1D_TO_CONST const & speciesConcentration0, + ARRAY_1D_TO_CONST2 const & xi, + ARRAY_1D & residual, + ARRAY_2D & jacobian ) { HPCREACT_UNUSED_VAR( temperature ); diff --git a/src/reactions/reactionsSystems/KineticReactions.hpp b/src/reactions/reactionsSystems/KineticReactions.hpp index c609ef1..f4acc9d 100644 --- a/src/reactions/reactionsSystems/KineticReactions.hpp +++ b/src/reactions/reactionsSystems/KineticReactions.hpp @@ -73,7 +73,7 @@ class KineticReactions RealType activities[ PARAMS_DATA::numSpecies() ]; RealType dActivities_dConcentration[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; RealType dReactionRates_dActivities[ PARAMS_DATA::numReactions() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; - + calculateActivities< RealType, IntType, IndexType, @@ -84,10 +84,10 @@ class KineticReactions dActivities_dConcentration ); computeReactionRates< PARAMS_DATA, true >( temperature, - params, - activities, - reactionRates, - dReactionRates_dActivities ); + params, + activities, + reactionRates, + dReactionRates_dActivities ); // chain rule to get dReactionRate_dConcentration for( IntType r=0; r( temperature, - params, - activities, - reactionRates, - dReactionRates_dActivities ); + params, + activities, + reactionRates, + dReactionRates_dActivities ); } else if( params.reactionRatesUpdateOption() == 1 ) { @@ -246,7 +246,7 @@ class KineticReactions RealType activities[ PARAMS_DATA::numSpecies() ]; RealType dActivities_dConcentration[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ] {}; RealType dSpeciesRates_dActivities[ PARAMS_DATA::numReactions() ][ PARAMS_DATA::numSpecies() ] {}; - + calculateActivities< RealType, IntType, IndexType, @@ -297,7 +297,7 @@ class KineticReactions { RealType activities[ PARAMS_DATA::numSpecies() ]; RealType dActivities_dConcentration[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ] = { 0.0 }; - + calculateActivities< RealType, IntType, IndexType, @@ -353,7 +353,7 @@ class KineticReactions // ARRAY_1D & activities, // ARRAY_2D & dActivities_dConcentration ); - + /** * @brief Compute the reaction rates for a given set of species concentrations. @@ -393,10 +393,10 @@ class KineticReactions typename ARRAY_2D > static HPCREACT_HOST_DEVICE void computeReactionRates( RealType const & temperature, - PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & activities, - ARRAY_1D & reactionRates, - ARRAY_2D & dReactionRates_dActivities ); + PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & activities, + ARRAY_1D & reactionRates, + ARRAY_2D & dReactionRates_dActivities ); /** * @brief diff --git a/src/reactions/reactionsSystems/KineticReactions_impl.hpp b/src/reactions/reactionsSystems/KineticReactions_impl.hpp index 5883563..1612858 100644 --- a/src/reactions/reactionsSystems/KineticReactions_impl.hpp +++ b/src/reactions/reactionsSystems/KineticReactions_impl.hpp @@ -63,7 +63,7 @@ namespace reactionsSystems // { // activities[i] = log( activities[i] ); // } - + // } // else // { @@ -88,10 +88,10 @@ KineticReactions< REAL_TYPE, ACTIVITY_MODEL, LOGE_CONCENTRATION >::computeReactionRates( RealType const &, //temperature, - PARAMS_DATA const & params, - ARRAY_1D_TO_CONST const & activities, - ARRAY_1D & reactionRates, - ARRAY_2D & dReactionRate_dActivities ) + PARAMS_DATA const & params, + ARRAY_1D_TO_CONST const & activities, + ARRAY_1D & reactionRates, + ARRAY_2D & dReactionRate_dActivities ) { if constexpr( !CALCULATE_DERIVATIVES ) @@ -367,11 +367,11 @@ KineticReactions< REAL_TYPE, HPCREACT_UNUSED_VAR( dSpeciesRates_dActivities ); } - computeReactionRates< PARAMS_DATA, true >( temperature, - params, - activities, - reactionRates, - dReactionRates_dActivities ); + computeReactionRates< PARAMS_DATA, true >( temperature, + params, + activities, + reactionRates, + dReactionRates_dActivities ); for( IntType i = 0; i < PARAMS_DATA::numSpecies(); ++i ) { diff --git a/src/reactions/reactionsSystems/Parameters.hpp b/src/reactions/reactionsSystems/Parameters.hpp index 465bbfa..51fb90c 100644 --- a/src/reactions/reactionsSystems/Parameters.hpp +++ b/src/reactions/reactionsSystems/Parameters.hpp @@ -117,9 +117,6 @@ struct KineticReactionsParameters - - - template< typename REAL_TYPE, typename INT_TYPE, typename INDEX_TYPE, diff --git a/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp b/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp index bc426ea..5c0bcb4 100644 --- a/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp +++ b/src/reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp @@ -62,7 +62,7 @@ void computeResidualAndJacobianTest( PARAMS_DATA const & params, using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< REAL_TYPE, int, int, - Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies() > > >; + Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies () > > >; static constexpr int numSpecies = PARAMS_DATA::numSpecies(); static constexpr int numReactions = PARAMS_DATA::numReactions(); @@ -76,17 +76,17 @@ void computeResidualAndJacobianTest( PARAMS_DATA const & params, } pmpl::genericKernelWrapper( 1, &data, [params, temperature, activityParams] HPCREACT_DEVICE ( auto * const dataCopy ) - { - double xi[numReactions] = { 0.0 }; - - EquilibriumReactionsType::computeResidualAndJacobianReactionExtents( temperature, - params, - activityParams, - dataCopy->speciesConcentration, - xi, - dataCopy->residual, - dataCopy->jacobian ); - }); + { + double xi[numReactions] = { 0.0 }; + + EquilibriumReactionsType::computeResidualAndJacobianReactionExtents( temperature, + params, + activityParams, + dataCopy->speciesConcentration, + xi, + dataCopy->residual, + dataCopy->jacobian ); + } ); // printf( "R = { %8.4g, %8.4g }\n", residual[0], residual[1] ); for( int r=0; r > >; + Bdot< REAL_TYPE, int, SpeciatedIonicStrength< REAL_TYPE, int, PARAMS_DATA::numSpecies () > > >; static constexpr int numSpecies = PARAMS_DATA::numSpecies(); @@ -148,13 +148,13 @@ void testEnforceEquilibrium( PARAMS_DATA const & params, } pmpl::genericKernelWrapper( 1, &data, [params, temperature, activityParams] HPCREACT_DEVICE ( auto * const dataCopy ) - { - EquilibriumReactionsType::enforceEquilibrium_Extents( temperature, - params, - activityParams, - dataCopy->speciesConcentration0, - dataCopy->speciesConcentration ); - }); + { + EquilibriumReactionsType::enforceEquilibrium_Extents( temperature, + params, + activityParams, + dataCopy->speciesConcentration0, + dataCopy->speciesConcentration ); + } ); for( int r=0; rspeciesConcentration, - dataCopy->surfaceArea, - dataCopy->reactionRates, - dataCopy->reactionRatesDerivatives ); - }); + { + KineticReactionsType::computeReactionRates( temperature, + params, + activityParams, + dataCopy->speciesConcentration, + dataCopy->surfaceArea, + dataCopy->reactionRates, + dataCopy->reactionRatesDerivatives ); + } ); for( int r=0; rspeciesConcentration, - dataCopy->speciesRates, - dataCopy->speciesRatesDerivatives ); - }); + { + KineticReactionsType::computeSpeciesRates( temperature, + params, + activityParams, + dataCopy->speciesConcentration, + dataCopy->speciesRates, + dataCopy->speciesRatesDerivatives ); + } ); for( int r=0; r; using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< REAL_TYPE, int, @@ -107,34 +107,34 @@ void timeStepTest( PARAMS_DATA const & params, } auto computeResidualAndJacobian = [&] ( REAL_TYPE const (&logPrimarySpeciesConcentration)[numPrimarySpecies], - REAL_TYPE ( &r )[numPrimarySpecies], - REAL_TYPE ( &J )[numPrimarySpecies][numPrimarySpecies] ) + REAL_TYPE ( & r )[numPrimarySpecies], + REAL_TYPE ( & J )[numPrimarySpecies][numPrimarySpecies] ) + { + MixedReactionsType::updateMixedSystem( temperature, + params, + activityParams, + logPrimarySpeciesConcentration, + surfaceArea, + logSecondarySpeciesConcentration, + aggregatePrimarySpeciesConcentration, + mobileAggregatePrimarySpeciesConcentration, + dAggregatePrimarySpeciesConcentrations_dlogPrimarySpeciesConcentration, + dMobileAggregatePrimarySpeciesConcentrations_dlogPrimarySpeciesConcentration, + reactionRates, + dReactionRates_dlogPrimarySpeciesConcentration, + aggregateSpeciesRates, + dAggregateSpeciesRates_dlogPrimarySpeciesConcentration ); + + + for( int i = 0; i < numPrimarySpecies; ++i ) + { + r[i] = ( aggregatePrimarySpeciesConcentration[i] - aggregatePrimarySpeciesConcentration_n[i] ) - aggregateSpeciesRates[i] * dt; + for( int j = 0; j < numPrimarySpecies; ++j ) { - MixedReactionsType::updateMixedSystem( temperature, - params, - activityParams, - logPrimarySpeciesConcentration, - surfaceArea, - logSecondarySpeciesConcentration, - aggregatePrimarySpeciesConcentration, - mobileAggregatePrimarySpeciesConcentration, - dAggregatePrimarySpeciesConcentrations_dlogPrimarySpeciesConcentration, - dMobileAggregatePrimarySpeciesConcentrations_dlogPrimarySpeciesConcentration, - reactionRates, - dReactionRates_dlogPrimarySpeciesConcentration, - aggregateSpeciesRates, - dAggregateSpeciesRates_dlogPrimarySpeciesConcentration ); - - - for( int i = 0; i < numPrimarySpecies; ++i ) - { - r[i] = ( aggregatePrimarySpeciesConcentration[i] - aggregatePrimarySpeciesConcentration_n[i] ) - aggregateSpeciesRates[i] * dt; - for( int j = 0; j < numPrimarySpecies; ++j ) - { - J[i][j] = dAggregatePrimarySpeciesConcentrations_dlogPrimarySpeciesConcentration[i][j] - dAggregateSpeciesRates_dlogPrimarySpeciesConcentration[i][j] * dt; - } - } - }; + J[i][j] = dAggregatePrimarySpeciesConcentrations_dlogPrimarySpeciesConcentration[i][j] - dAggregateSpeciesRates_dlogPrimarySpeciesConcentration[i][j] * dt; + } + } + }; nonlinearSolvers::newtonRaphson< numPrimarySpecies >( logPrimarySpeciesConcentration, computeResidualAndJacobian ); From 9f62f74d9f45ae958e67040c433aab226a685471 Mon Sep 17 00:00:00 2001 From: frankfeifan Date: Thu, 30 Jul 2026 09:22:21 -0700 Subject: [PATCH 10/19] fixed unit inconsistency in ion size --- src/common/constants.hpp | 2 ++ src/constitutive/activity/Bdot.hpp | 9 ++++++++- src/reactions/exampleSystems/BulkGeneric.hpp | 1 + src/reactions/exampleSystems/ChainGeneric.hpp | 1 + src/reactions/geochemistry/Carbonate.hpp | 2 ++ 5 files changed, 14 insertions(+), 1 deletion(-) diff --git a/src/common/constants.hpp b/src/common/constants.hpp index a034036..3c15ba5 100644 --- a/src/common/constants.hpp +++ b/src/common/constants.hpp @@ -20,5 +20,7 @@ constexpr double R = 8.31446261815324; // J/(mol K) constexpr double F = 96485.3321233100184; // C/mol constexpr double NA = 6.02214076e23; // 1/mol +constexpr double metersPerAngstrom = 1.0e-10; // m/Angstrom + } // namespace constants } // namespace hpcReact diff --git a/src/constitutive/activity/Bdot.hpp b/src/constitutive/activity/Bdot.hpp index fe2041d..5e73667 100644 --- a/src/constitutive/activity/Bdot.hpp +++ b/src/constitutive/activity/Bdot.hpp @@ -12,6 +12,7 @@ #include "DebyeHuckel.hpp" #include "common/CArrayWrapper.hpp" +#include "common/constants.hpp" namespace hpcReact { @@ -29,7 +30,10 @@ class Bdot struct Params : public IONIC_STRENGTH_TYPE::Params { + /// Ion size parameter in ANGSTROM (as tabulated by phreeqc.dat). CArrayWrapper< RealType, IONIC_STRENGTH_TYPE::Params::numSpecies() > m_ionSizeParameter; + + /// B-dot parameter in kg/mol, so that b*I is dimensionless. CArrayWrapper< RealType, IONIC_STRENGTH_TYPE::Params::numSpecies() > m_bdotParameter; }; @@ -55,7 +59,10 @@ class Bdot RealType const eps_r = 78.54; // dimensionless RealType const T_K = 298.15; RealType const A_gamma = DebyeHuckel< RealType >::A_gamma( T_K, rho_w, eps_r ); - RealType const B_gamma = DebyeHuckel< RealType >::B_gamma( T_K, rho_w, eps_r ); + // B_gamma*sqrt(I) is an inverse Debye length in 1/m, while m_ionSizeParameter is specified + // in Angstrom in the parameter files (e.g. Carbonate.hpp). Scale B_gamma so that the + // B*a*sqrt(I) group is dimensionless. + RealType const B_gamma = DebyeHuckel< RealType >::B_gamma( T_K, rho_w, eps_r ) * constants::metersPerAngstrom; auto const & speciesCharge = params.m_speciesCharge; auto const & a = params.m_ionSizeParameter; auto const & b = params.m_bdotParameter; diff --git a/src/reactions/exampleSystems/BulkGeneric.hpp b/src/reactions/exampleSystems/BulkGeneric.hpp index 0fc32bd..da0e4d4 100644 --- a/src/reactions/exampleSystems/BulkGeneric.hpp +++ b/src/reactions/exampleSystems/BulkGeneric.hpp @@ -82,6 +82,7 @@ using simpleActivityParamsType = Bdot< double, int, simpleIonicStrengthType >::P constexpr CArrayWrapper< double, 5 > simpleSpeciesCharge = { 2.0, -1.0, 1.0, 0.0, -1.0 }; +// ion size parameter in ANGSTROM constexpr CArrayWrapper< double, 5 > simpleIonSize = { 4.0, 3.5, 3.5, 3.5, 3.5 }; diff --git a/src/reactions/exampleSystems/ChainGeneric.hpp b/src/reactions/exampleSystems/ChainGeneric.hpp index b301437..66ac87e 100644 --- a/src/reactions/exampleSystems/ChainGeneric.hpp +++ b/src/reactions/exampleSystems/ChainGeneric.hpp @@ -79,6 +79,7 @@ namespace ChainGeneric constexpr CArrayWrapper< double, 3 > serialAllKineticSpeciesCharge = { 0.0, 0.0, 0.0 }; + // ion size parameter in ANGSTROM constexpr CArrayWrapper< double, 3 > serialAllKineticIonSize = { 3.5, 3.5, 3.5 }; diff --git a/src/reactions/geochemistry/Carbonate.hpp b/src/reactions/geochemistry/Carbonate.hpp index 5cd9977..44ecccc 100644 --- a/src/reactions/geochemistry/Carbonate.hpp +++ b/src/reactions/geochemistry/Carbonate.hpp @@ -134,6 +134,7 @@ constexpr CArrayWrapper speciesCharge = 1.0 // Na+ }; + // ion size parameter in ANGSTROM constexpr CArrayWrapper ionSize = { 3.5, // OH- (from H2O = OH- + H+, -gamma 3.5 0.0) @@ -203,6 +204,7 @@ constexpr CArrayWrapper< double, 16 > carbonateNosolidSpeciesCharge = carbonate::speciesCharge[13], carbonate::speciesCharge[14], carbonate::speciesCharge[15], carbonate::speciesCharge[16] }; +// ion size parameter in ANGSTROM constexpr CArrayWrapper< double, 16 > carbonateNosolidIonSize = { carbonate::ionSize[0], carbonate::ionSize[1], carbonate::ionSize[2], carbonate::ionSize[3], From 7442fd819e21120cc0ea2d64744e7861fbf9a7c3 Mon Sep 17 00:00:00 2001 From: frankfeifan Date: Thu, 30 Jul 2026 09:23:00 -0700 Subject: [PATCH 11/19] convert A_gamma to log10 scale --- src/constitutive/activity/Bdot.hpp | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/constitutive/activity/Bdot.hpp b/src/constitutive/activity/Bdot.hpp index 5e73667..2dfbf19 100644 --- a/src/constitutive/activity/Bdot.hpp +++ b/src/constitutive/activity/Bdot.hpp @@ -59,6 +59,10 @@ class Bdot RealType const eps_r = 78.54; // dimensionless RealType const T_K = 298.15; RealType const A_gamma = DebyeHuckel< RealType >::A_gamma( T_K, rho_w, eps_r ); + // A_gamma is returned in its natural-log form, while the log10_gamma equation below is + // evaluated in log10. Convert it to the log10 scale. + RealType const A_gamma_log10 = A_gamma * DebyeHuckel< RealType >::invln10; + // B_gamma*sqrt(I) is an inverse Debye length in 1/m, while m_ionSizeParameter is specified // in Angstrom in the parameter files (e.g. Carbonate.hpp). Scale B_gamma so that the // B*a*sqrt(I) group is dimensionless. @@ -76,7 +80,7 @@ class Bdot RealType const DebyeHuckel_term = DebyeHuckel< RealType >::log10_gamma( sqrtI, speciesCharge[i], a[i], - A_gamma, + A_gamma_log10, B_gamma, dlog10_gamma_dI ); RealType const log10gamma = DebyeHuckel_term + b[i] * ionicStrength; From 289c7646ceec9bfc7201d2a7923059f8b3d227fa Mon Sep 17 00:00:00 2001 From: frankfeifan Date: Thu, 30 Jul 2026 09:23:18 -0700 Subject: [PATCH 12/19] fixed dActivities_dConcentrations --- src/constitutive/activity/Bdot.hpp | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/src/constitutive/activity/Bdot.hpp b/src/constitutive/activity/Bdot.hpp index 2dfbf19..b504e23 100644 --- a/src/constitutive/activity/Bdot.hpp +++ b/src/constitutive/activity/Bdot.hpp @@ -88,9 +88,17 @@ class Bdot activities[i] = speciesConcentrations[i] * gamma; dActivities_dConcentrations[i][i] = gamma; + + // d(activity_i)/d(concentration_j) = gamma_i * delta_ij + // + c_i * gamma_i * ln(10) * dlog10(gamma_i)/dI * dI/dc_j. + // dlog10_gamma_dI is singular at I = 0, where the ionic strength term is dropped. + RealType const dActivity_dIonicStrength = + ionicStrength > 0.0 ? + speciesConcentrations[i] * gamma * DebyeHuckel< RealType >::ln10 * ( dlog10_gamma_dI + b[i] ) : + 0.0; for( IndexType j=0; j Date: Thu, 30 Jul 2026 11:37:28 -0700 Subject: [PATCH 13/19] fixed inconsistent size in activity param --- src/reactions/exampleSystems/BulkGeneric.hpp | 3 ++- src/reactions/exampleSystems/ChainGeneric.hpp | 3 ++- src/reactions/geochemistry/Carbonate.hpp | 6 ++++-- .../unitTests/testGeochemicalKineticReactions.cpp | 2 +- src/reactions/reactionsSystems/KineticReactions.hpp | 2 +- 5 files changed, 10 insertions(+), 6 deletions(-) diff --git a/src/reactions/exampleSystems/BulkGeneric.hpp b/src/reactions/exampleSystems/BulkGeneric.hpp index da0e4d4..eaee143 100644 --- a/src/reactions/exampleSystems/BulkGeneric.hpp +++ b/src/reactions/exampleSystems/BulkGeneric.hpp @@ -75,7 +75,8 @@ constexpr simpleKineticParamsType simpleKineticTestRateParams( simpleKineticEquilibriumConstants, 0 ); -using simpleIonicStrengthType = SpeciatedIonicStrength< double, int, 5 >; +// species count taken from the system type so it cannot drift from it +using simpleIonicStrengthType = SpeciatedIonicStrength< double, int, simpleKineticParamsType::numSpecies() >; using simpleActivityParamsType = Bdot< double, int, simpleIonicStrengthType >::Params; diff --git a/src/reactions/exampleSystems/ChainGeneric.hpp b/src/reactions/exampleSystems/ChainGeneric.hpp index 66ac87e..16ea030 100644 --- a/src/reactions/exampleSystems/ChainGeneric.hpp +++ b/src/reactions/exampleSystems/ChainGeneric.hpp @@ -72,7 +72,8 @@ namespace ChainGeneric serialAllKineticMobileSpeciesFlag, 0 ); - using serialAllKineticIonicStrengthType = SpeciatedIonicStrength< double, int, 3 >; + // species count taken from the system type so it cannot drift from it + using serialAllKineticIonicStrengthType = SpeciatedIonicStrength< double, int, serialAllKineticType::numSpecies() >; using serialAllKineticActivityParamsType = Bdot< double, int, serialAllKineticIonicStrengthType >::Params; diff --git a/src/reactions/geochemistry/Carbonate.hpp b/src/reactions/geochemistry/Carbonate.hpp index 44ecccc..eea212e 100644 --- a/src/reactions/geochemistry/Carbonate.hpp +++ b/src/reactions/geochemistry/Carbonate.hpp @@ -184,10 +184,12 @@ using carbonateSystemAllKineticType = reactionsSystems::MixedReactionsParame using carbonateSystemAllEquilibriumType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 17, 10, 10 >; using carbonateSystemType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 16, 10, 9 >; -using carbonateIonicStrengthType = SpeciatedIonicStrength< double, int, 17 >; +// The species count of an activity model must match that of the system it is applied to, so it is +// taken from the system type rather than repeated as a literal. +using carbonateIonicStrengthType = SpeciatedIonicStrength< double, int, carbonateSystemAllKineticType::numSpecies() >; using carbonateActivityType = Bdot< double, int, carbonateIonicStrengthType >; using carbonateIdentityActivityType = Identity< double, int, carbonateIonicStrengthType >; -using carbonateNosolidIonicStrengthType = SpeciatedIonicStrength< double, int, 16 >; +using carbonateNosolidIonicStrengthType = SpeciatedIonicStrength< double, int, carbonateSystemType::numSpecies() >; using carbonateNosolidActivityType = Bdot< double, int, carbonateNosolidIonicStrengthType >; using carbonateNosolidIdentityActivityType = Identity< double, int, carbonateNosolidIonicStrengthType >; diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp index c25c234..b908d3a 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp @@ -133,7 +133,7 @@ TEST( testKineticReactions, computeReactionRatesQuotientTest_carbonateSystem ) { 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.0877659574468075e-03, -3.0877659574468075e-03, -2.9999999999999997e-02, 0, 0, 0, 0 } }; - using ActivityType = carbonateIdentityActivityType; + using ActivityType = carbonateNosolidIdentityActivityType; computeReactionRatesTest< double, false, diff --git a/src/reactions/reactionsSystems/KineticReactions.hpp b/src/reactions/reactionsSystems/KineticReactions.hpp index f4acc9d..787262e 100644 --- a/src/reactions/reactionsSystems/KineticReactions.hpp +++ b/src/reactions/reactionsSystems/KineticReactions.hpp @@ -245,7 +245,7 @@ class KineticReactions RealType activities[ PARAMS_DATA::numSpecies() ]; RealType dActivities_dConcentration[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ] {}; - RealType dSpeciesRates_dActivities[ PARAMS_DATA::numReactions() ][ PARAMS_DATA::numSpecies() ] {}; + RealType dSpeciesRates_dActivities[ PARAMS_DATA::numSpecies() ][ PARAMS_DATA::numSpecies() ] {}; calculateActivities< RealType, IntType, From 3eafe2ead6948525a77bb6834c08dfd7589a0822 Mon Sep 17 00:00:00 2001 From: frankfeifan Date: Thu, 30 Jul 2026 12:03:50 -0700 Subject: [PATCH 14/19] rename logPrimarySpeciesConcentration in the lambda to avoid the duplicated name used --- .../unitTestUtilities/mixedReactionsTestUtilities.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp b/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp index 5df6ef7..06ea4d7 100644 --- a/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp +++ b/src/reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp @@ -106,14 +106,14 @@ void timeStepTest( PARAMS_DATA const & params, aggregatePrimarySpeciesConcentration_n[i] = aggregatePrimarySpeciesConcentration[i]; } - auto computeResidualAndJacobian = [&] ( REAL_TYPE const (&logPrimarySpeciesConcentration)[numPrimarySpecies], + auto computeResidualAndJacobian = [&] ( REAL_TYPE const (&logPrimarySpeciesConcentrationNewton)[numPrimarySpecies], REAL_TYPE ( & r )[numPrimarySpecies], REAL_TYPE ( & J )[numPrimarySpecies][numPrimarySpecies] ) { MixedReactionsType::updateMixedSystem( temperature, params, activityParams, - logPrimarySpeciesConcentration, + logPrimarySpeciesConcentrationNewton, surfaceArea, logSecondarySpeciesConcentration, aggregatePrimarySpeciesConcentration, From 1624d4d041370e5da0ca369fe48e4d8e6653ece6 Mon Sep 17 00:00:00 2001 From: frankfeifan Date: Thu, 30 Jul 2026 15:44:32 -0700 Subject: [PATCH 15/19] refact the tests to reveal the activity model --- .../unitTests/testEquilibriumReactions.cpp | 4 +- .../unitTests/testGenericChainReactions.cpp | 4 +- .../unitTests/testKineticReactions.cpp | 104 +++++++++--------- .../unitTests/testMomasEasyCase.cpp | 2 +- .../unitTests/testMomasMediumCase.cpp | 2 +- .../testGeochemicalEquilibriumReactions.cpp | 4 +- .../testGeochemicalKineticReactions.cpp | 6 +- .../testGeochemicalMixedReactions.cpp | 60 ++++++++-- 8 files changed, 115 insertions(+), 71 deletions(-) diff --git a/src/reactions/exampleSystems/unitTests/testEquilibriumReactions.cpp b/src/reactions/exampleSystems/unitTests/testEquilibriumReactions.cpp index 9c9eea5..f9fe882 100644 --- a/src/reactions/exampleSystems/unitTests/testEquilibriumReactions.cpp +++ b/src/reactions/exampleSystems/unitTests/testEquilibriumReactions.cpp @@ -20,7 +20,7 @@ using namespace hpcReact; using namespace hpcReact::unitTest_utilities; //****************************************************************************** -TEST( testEquilibriumReactions, computeResidualAndJacobianTest ) +TEST( testEquilibriumReactions, computeResidualAndJacobianTest_Bdot ) { double const initialSpeciesConcentration[] = { 1.0, 1.0e-16, 0.5, 1.0, 1.0e-16 }; @@ -42,7 +42,7 @@ TEST( testEquilibriumReactions, computeResidualAndJacobianTest ) } //****************************************************************************** -TEST( testEquilibriumReactions, testEnforceEquilibrium ) +TEST( testEquilibriumReactions, testEnforceEquilibrium_Bdot ) { double const initialSpeciesConcentration[] = { 1.0, 1.0e-16, 0.5, 1.0, 1.0e-16 }; double const expectedSpeciesConcentrations[5] = { 3.92138294e-01, 3.03930853e-01, 5.05945481e-01, 7.02014628e-01, 5.95970745e-01 }; diff --git a/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp b/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp index 4d566e7..00ea273 100644 --- a/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp +++ b/src/reactions/exampleSystems/unitTests/testGenericChainReactions.cpp @@ -17,7 +17,7 @@ using namespace hpcReact; using namespace hpcReact::unitTest_utilities; //****************************************************************************** -TEST( testChainGenericKineticReactions, computeReactionRatesTest_chainReactionParams ) +TEST( testChainGenericKineticReactions, computeReactionRatesTest_chainReactionParams_Identity ) { using namespace hpcReact::ChainGeneric; @@ -52,7 +52,7 @@ TEST( testChainGenericKineticReactions, computeReactionRatesTest_chainReactionPa ActivityType >( serialAllKineticParams.kineticReactionsParameters(), ChainGeneric::serialAllKineticIdentityActivityParams, initialSpeciesConcentration, - surfaceArea, // No use. Just to pass something here + surfaceArea, // No use. Just to pass something here expectedReactionRates, expectedReactionRatesDerivatives ); computeReactionRatesTest< double, diff --git a/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp b/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp index 86a1832..5a08d81 100644 --- a/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp +++ b/src/reactions/exampleSystems/unitTests/testKineticReactions.cpp @@ -25,67 +25,71 @@ using namespace hpcReact::reactionsSystems; using namespace hpcReact::unitTest_utilities; //****************************************************************************** -TEST( testKineticReactions, computeReactionRatesTest_simpleKineticTestRateParams ) +TEST( testKineticReactions, computeReactionRatesTest_simpleKineticTestRateParams_Identity ) { using IonicStrengthType = bulkGeneric::simpleIonicStrengthType; + using ActivityType = Identity< double, int, IonicStrengthType >; double const initialSpeciesConcentration[] = { 1.0, 1.0e-16, 0.5, 1.0, 1.0e-16 }; double const surfaceArea[] = { 0.0, 0.0 }; - { - using ActivityType = Identity< double, int, IonicStrengthType >; - double const expectedReactionRates[] = { 1.0, 0.25 }; - double const expectedReactionRatesDerivatives[][5] = - { { 2.0, -0.5, 0.0, 0.0, 0.0 }, - { 0.0, 0.0, 0.5, 0.25, 0.0 } }; - - computeReactionRatesTest< double, - false, - ActivityType >( bulkGeneric::simpleKineticTestRateParams, - bulkGeneric::simpleIdentityActivityTestParams, - initialSpeciesConcentration, - surfaceArea, // No use. Just to pass something here - expectedReactionRates, - expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, - true, - ActivityType >( bulkGeneric::simpleKineticTestRateParams, - bulkGeneric::simpleIdentityActivityTestParams, - initialSpeciesConcentration, - surfaceArea, // No use. Just to pass something here - expectedReactionRates, - expectedReactionRatesDerivatives ); - } - { - using ActivityType = Bdot< double, int, IonicStrengthType >; - double const expectedReactionRates[] = { 1.0, 0.25 }; - double const expectedReactionRatesDerivatives[][5] = - { { 2.0, -0.5, 0.0, 0.0, 0.0 }, - { 0.0, 0.0, 0.5, 0.25, 0.0 } }; - - computeReactionRatesTest< double, - false, - ActivityType >( bulkGeneric::simpleKineticTestRateParams, - bulkGeneric::simpleActivityTestParams, - initialSpeciesConcentration, - surfaceArea, // No use. Just to pass something here - expectedReactionRates, - expectedReactionRatesDerivatives ); - computeReactionRatesTest< double, - true, - ActivityType >( bulkGeneric::simpleKineticTestRateParams, - bulkGeneric::simpleActivityTestParams, - initialSpeciesConcentration, - surfaceArea, // No use. Just to pass something here - expectedReactionRates, - expectedReactionRatesDerivatives ); - } + double const expectedReactionRates[] = { 1.0, 0.25 }; + double const expectedReactionRatesDerivatives[][5] = + { { 2.0, -0.5, 0.0, 0.0, 0.0 }, + { 0.0, 0.0, 0.5, 0.25, 0.0 } }; + + computeReactionRatesTest< double, + false, + ActivityType >( bulkGeneric::simpleKineticTestRateParams, + bulkGeneric::simpleIdentityActivityTestParams, + initialSpeciesConcentration, + surfaceArea, // No use. Just to pass something here + expectedReactionRates, + expectedReactionRatesDerivatives ); + computeReactionRatesTest< double, + true, + ActivityType >( bulkGeneric::simpleKineticTestRateParams, + bulkGeneric::simpleIdentityActivityTestParams, + initialSpeciesConcentration, + surfaceArea, // No use. Just to pass something here + expectedReactionRates, + expectedReactionRatesDerivatives ); +} + + +TEST( testKineticReactions, computeReactionRatesTest_simpleKineticTestRateParams_Bdot ) +{ + using IonicStrengthType = bulkGeneric::simpleIonicStrengthType; + using ActivityType = Bdot< double, int, IonicStrengthType >; + double const initialSpeciesConcentration[] = { 1.0, 1.0e-16, 0.5, 1.0, 1.0e-16 }; + double const surfaceArea[] = { 0.0, 0.0 }; + double const expectedReactionRates[] = { 1.0, 0.25 }; + double const expectedReactionRatesDerivatives[][5] = + { { 2.0, -0.5, 0.0, 0.0, 0.0 }, + { 0.0, 0.0, 0.5, 0.25, 0.0 } }; + + computeReactionRatesTest< double, + false, + ActivityType >( bulkGeneric::simpleKineticTestRateParams, + bulkGeneric::simpleActivityTestParams, + initialSpeciesConcentration, + surfaceArea, // No use. Just to pass something here + expectedReactionRates, + expectedReactionRatesDerivatives ); + computeReactionRatesTest< double, + true, + ActivityType >( bulkGeneric::simpleKineticTestRateParams, + bulkGeneric::simpleActivityTestParams, + initialSpeciesConcentration, + surfaceArea, // No use. Just to pass something here + expectedReactionRates, + expectedReactionRatesDerivatives ); } -TEST( testKineticReactions, computeSpeciesRatesTest_simpleKineticTestRateParams ) +TEST( testKineticReactions, computeSpeciesRatesTest_simpleKineticTestRateParams_Identity ) { using IonicStrengthType = bulkGeneric::simpleIonicStrengthType; using ActivityType = Identity< double, int, IonicStrengthType >; diff --git a/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp b/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp index 82ffc31..7bb2b44 100644 --- a/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp +++ b/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp @@ -88,7 +88,7 @@ void testMoMasAllEquilibriumHelper() } } -TEST( testEquilibriumReactions, testMoMasAllEquilibrium ) +TEST( testEquilibriumReactions, testMoMasAllEquilibrium_Identity ) { testMoMasAllEquilibriumHelper(); } diff --git a/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp b/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp index 485b8b4..f52d2ad 100644 --- a/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp +++ b/src/reactions/exampleSystems/unitTests/testMomasMediumCase.cpp @@ -91,7 +91,7 @@ void testMoMasMediumEquilibriumHelper() } -TEST( testEquilibriumReactions, testMoMasMediumEquilibrium ) +TEST( testEquilibriumReactions, testMoMasMediumEquilibrium_Identity ) { testMoMasMediumEquilibriumHelper(); } diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp index ed630da..a76163c 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp @@ -34,7 +34,7 @@ using namespace hpcReact::unitTest_utilities; //****************************************************************************** -TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium ) +TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium_Bdot ) { using namespace hpcReact::geochemistry; @@ -100,7 +100,7 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium ) } -TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium2 ) +TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium2_Bdot ) { diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp index b908d3a..a67822e 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalKineticReactions.cpp @@ -20,7 +20,7 @@ using namespace hpcReact::geochemistry; using namespace hpcReact::unitTest_utilities; -TEST( testKineticReactions, computeReactionRatesTest_carbonateSystemAllKinetic ) +TEST( testKineticReactions, computeReactionRatesTest_carbonateSystemAllKinetic_Identity ) { double const initialSpeciesConcentration[17] = { @@ -89,7 +89,7 @@ TEST( testKineticReactions, computeReactionRatesTest_carbonateSystemAllKinetic ) ActivityType >( carbonateSystemAllKinetic.kineticReactionsParameters(), typename ActivityType::Params(), initialSpeciesConcentration, - surfaceArea, // No use. Just to pass something here + surfaceArea, // No use. Just to pass something here expectedReactionRates, expectedReactionRatesDerivatives ); computeReactionRatesTest< double, @@ -102,7 +102,7 @@ TEST( testKineticReactions, computeReactionRatesTest_carbonateSystemAllKinetic ) expectedReactionRatesDerivatives ); } -TEST( testKineticReactions, computeReactionRatesQuotientTest_carbonateSystem ) +TEST( testKineticReactions, computeReactionRatesQuotientTest_carbonateSystem_Identity ) { double const initialSpeciesConcentration[16] = { diff --git a/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp b/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp index 0c03278..74d6d08 100644 --- a/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp +++ b/src/reactions/geochemistry/unitTests/testGeochemicalMixedReactions.cpp @@ -12,6 +12,7 @@ #include "reactions/unitTestUtilities/mixedReactionsTestUtilities.hpp" #include "../GeochemicalSystems.hpp" #include "constitutive/activity/Bdot.hpp" +#include "constitutive/activity/Identity.hpp" #include "constitutive/ionicStrength/SpeciatedIonicStrength.hpp" @@ -19,7 +20,14 @@ using namespace hpcReact; using namespace hpcReact::unitTest_utilities; -TEST( testMixedReactions, testTimeStep_carbonateSystem ) +/** + * @brief Run the carbonate time step for a given activity model. + * @details The system and initial state are identical across activity models, so only the model, + * its parameters, and the expected result vary between the tests below. + */ +template< typename ACTIVITY_MODEL > +void timeStepCarbonateSystemHelper( typename ACTIVITY_MODEL::Params const & activityParams, + double const (&expectedSpeciesConcentrations)[hpcReact::geochemistry::carbonateSystemType::numPrimarySpecies()] ) { using namespace hpcReact::geochemistry; @@ -41,7 +49,23 @@ TEST( testMixedReactions, testTimeStep_carbonateSystem ) 1.09 // Na+1 }; - double const expectedSpeciesConcentrations[numPrimarySpecies] = + timeStepTest< double, true, ACTIVITY_MODEL >( carbonateSystem, + activityParams, + 1.0, + 10, + initialAggregateSpeciesConcentration, + surfaceArea, + expectedSpeciesConcentrations ); +} + + +TEST( testMixedReactions, testTimeStep_carbonateSystem_Identity ) +{ + using namespace hpcReact::geochemistry; + + // The Identity model leaves activities equal to concentrations, so these are the + // ideal-solution concentrations. + double const expectedSpeciesConcentrations[carbonateSystemType::numPrimarySpecies()] = { 0.00040311656239679382, // H+ 0.00041180885982392148, // HCO3- @@ -52,15 +76,31 @@ TEST( testMixedReactions, testTimeStep_carbonateSystem ) 1.070434904554991 // Na+1 }; - using ActivityModelType = Bdot< double, int, SpeciatedIonicStrength< double, int, carbonateSystemType::numSpecies () > >; - timeStepTest< double, true, ActivityModelType >( carbonateSystem, - carbonateNosolidActivityParams, - 1.0, - 10, - initialAggregateSpeciesConcentration, - surfaceArea, - expectedSpeciesConcentrations ); + timeStepCarbonateSystemHelper< carbonateNosolidIdentityActivityType >( carbonateNosolidIdentityActivityParams, + expectedSpeciesConcentrations ); +} + + +TEST( testMixedReactions, testTimeStep_carbonateSystem_Bdot ) +{ + using namespace hpcReact::geochemistry; + + // TODO: these are still the ideal-solution values shared with the Identity case above. The + // B-dot activity coefficients are not unity at this composition, so they need to be + // regenerated against an independent reference. + double const expectedSpeciesConcentrations[carbonateSystemType::numPrimarySpecies()] = + { + 0.00040311656239679382, // H+ + 0.00041180885982392148, // HCO3- + 0.0032499045666604504, // Ca+2 + 0.0036920967945592146, // SO4-2 + 1.8542541730074311, // Cl- + 0.010162194793470079, // Mg+2 + 1.070434904554991 // Na+1 + }; + timeStepCarbonateSystemHelper< carbonateNosolidActivityType >( carbonateNosolidActivityParams, + expectedSpeciesConcentrations ); } int main( int argc, char * * argv ) From 2d3857ce31e7be76809992d9a594ac73ab584d9c Mon Sep 17 00:00:00 2001 From: frankfeifan Date: Thu, 30 Jul 2026 15:44:43 -0700 Subject: [PATCH 16/19] uncrustify --- src/constitutive/activity/Bdot.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/constitutive/activity/Bdot.hpp b/src/constitutive/activity/Bdot.hpp index b504e23..eb854ea 100644 --- a/src/constitutive/activity/Bdot.hpp +++ b/src/constitutive/activity/Bdot.hpp @@ -56,13 +56,13 @@ class Bdot dIonicStrength_dConcentration ); RealType const sqrtI = sqrt( ionicStrength ); RealType const rho_w = 997.0479; // kg/m3 - RealType const eps_r = 78.54; // dimensionless + RealType const eps_r = 78.54; // dimensionless RealType const T_K = 298.15; RealType const A_gamma = DebyeHuckel< RealType >::A_gamma( T_K, rho_w, eps_r ); // A_gamma is returned in its natural-log form, while the log10_gamma equation below is // evaluated in log10. Convert it to the log10 scale. RealType const A_gamma_log10 = A_gamma * DebyeHuckel< RealType >::invln10; - + // B_gamma*sqrt(I) is an inverse Debye length in 1/m, while m_ionSizeParameter is specified // in Angstrom in the parameter files (e.g. Carbonate.hpp). Scale B_gamma so that the // B*a*sqrt(I) group is dimensionless. From 03e7097d96d4f58b512aa8f0aef20a3f13483961 Mon Sep 17 00:00:00 2001 From: frankfeifan Date: Wed, 12 Aug 2026 22:13:31 -0700 Subject: [PATCH 17/19] Refactor and enable activity coefficient returnfrom the activity models --- src/common/constants.hpp | 3 + src/constitutive/activity/Bdot.hpp | 49 +++++----- src/constitutive/activity/DebyeHuckel.hpp | 7 +- src/constitutive/activity/Identity.hpp | 17 ++-- src/constitutive/activity/activity.hpp | 103 ++++++++++++++++------ 5 files changed, 110 insertions(+), 69 deletions(-) diff --git a/src/common/constants.hpp b/src/common/constants.hpp index 3c15ba5..b2147b9 100644 --- a/src/common/constants.hpp +++ b/src/common/constants.hpp @@ -22,5 +22,8 @@ constexpr double NA = 6.02214076e23; // 1/mol constexpr double metersPerAngstrom = 1.0e-10; // m/Angstrom +constexpr double ln10 = 2.302585092994046e+00; +constexpr double invln10 = 4.342944819032518e-01; + } // namespace constants } // namespace hpcReact diff --git a/src/constitutive/activity/Bdot.hpp b/src/constitutive/activity/Bdot.hpp index eb854ea..0919caf 100644 --- a/src/constitutive/activity/Bdot.hpp +++ b/src/constitutive/activity/Bdot.hpp @@ -39,15 +39,26 @@ class Bdot + /** + * @brief Compute ln(gamma) for every species, and its derivatives wrt linear concentration. + * @param params activity model parameters + * @param speciesConcentrations linear concentrations c_i + * @param logActivityCoefficients [out] ln(gamma_i) + * @param dLogActivityCoefficients_dConcentrations [out] d ln(gamma_i) / d c_j + * + * The caller composes the activity as a = c * gamma. Returning gamma rather than the activity + * keeps gamma available to callers that need to invert it (e.g. converting a secondary species' + * activity back to a concentration for the mole balance). + */ template< typename ARRAY_1D_TO_CONST, typename ARRAY_1D, typename ARRAY_2D > static inline HPCREACT_HOST_DEVICE void - calculateActivities( Params const & params, - ARRAY_1D_TO_CONST const & speciesConcentrations, - ARRAY_1D & activities, - ARRAY_2D & dActivities_dConcentrations ) + calculateLogActivityCoefficients( Params const & params, + ARRAY_1D_TO_CONST const & speciesConcentrations, + ARRAY_1D & logActivityCoefficients, + ARRAY_2D & dLogActivityCoefficients_dConcentrations ) { RealType dIonicStrength_dConcentration[ Params::numSpecies() ]; @@ -61,7 +72,7 @@ class Bdot RealType const A_gamma = DebyeHuckel< RealType >::A_gamma( T_K, rho_w, eps_r ); // A_gamma is returned in its natural-log form, while the log10_gamma equation below is // evaluated in log10. Convert it to the log10 scale. - RealType const A_gamma_log10 = A_gamma * DebyeHuckel< RealType >::invln10; + RealType const A_gamma_log10 = A_gamma * constants::invln10; // B_gamma*sqrt(I) is an inverse Debye length in 1/m, while m_ionSizeParameter is specified // in Angstrom in the parameter files (e.g. Carbonate.hpp). Scale B_gamma so that the @@ -71,8 +82,6 @@ class Bdot auto const & a = params.m_ionSizeParameter; auto const & b = params.m_bdotParameter; - - const IndexType numSpecies = params.numSpecies(); for( IndexType i=0; i 0.0 ? - speciesConcentrations[i] * gamma * DebyeHuckel< RealType >::ln10 * ( dlog10_gamma_dI + b[i] ) : + constants::ln10 * ( dlog10_gamma_dI + b[i] ) : 0.0; for( IndexType j=0; j @@ -38,12 +39,6 @@ class DebyeHuckel /// Avogadro constant N_A [1/mol]. static constexpr RealType NA = 6.022140760000000e+23; - /// Natural logarithm of 10, ln(10). - static constexpr RealType ln10 = 2.302585092994046e+00; - - /// Inverse of ln(10). - static constexpr RealType invln10 = 4.342944819032518e-01; - // ------------------------------------------------------------- // Debye–Hückel A^γ (natural log, molal scale) diff --git a/src/constitutive/activity/Identity.hpp b/src/constitutive/activity/Identity.hpp index 268f289..92409c7 100644 --- a/src/constitutive/activity/Identity.hpp +++ b/src/constitutive/activity/Identity.hpp @@ -29,24 +29,29 @@ class Identity HPCREACT_HOST_DEVICE static constexpr IndexType numSpecies() { return IONIC_STRENGTH_TYPE::Params::numSpecies(); } }; + /** + * @brief Ideal solution: gamma = 1 for every species, so ln(gamma) = 0 and all derivatives vanish. + */ template< typename ARRAY_1D_TO_CONST, typename ARRAY_1D, typename ARRAY_2D, typename PARAMS > static inline HPCREACT_HOST_DEVICE void - calculateActivities( PARAMS const &, - ARRAY_1D_TO_CONST const & speciesConcentrations, - ARRAY_1D & activities, - ARRAY_2D & dActivities_dConcentrations ) + calculateLogActivityCoefficients( PARAMS const &, + ARRAY_1D_TO_CONST const & speciesConcentrations, + ARRAY_1D & logActivityCoefficients, + ARRAY_2D & dLogActivityCoefficients_dConcentrations ) { + HPCREACT_UNUSED_VAR( speciesConcentrations ); + constexpr IndexType numSpecies = PARAMS::numSpecies(); for( IndexType i=0; i + typename ARRAY_2D, + typename ARRAY_1D_GAMMA, + typename ARRAY_2D_GAMMA > HPCREACT_HOST_DEVICE inline void calculateActivities( typename ACTIVITY_MODEL::Params const & activityParams, ARRAY_1D_TO_CONST const & speciesConcentration, ARRAY_1D & activities, - ARRAY_2D & dActivities_dConcentration ) + ARRAY_2D & dActivities_dConcentration, + ARRAY_1D_GAMMA & logActivityCoefficients, + ARRAY_2D_GAMMA & dLogActivityCoefficients_dConcentration ) { - HPCREACT_UNUSED_VAR( activityParams ); - HPCREACT_UNUSED_VAR( speciesConcentration ); - HPCREACT_UNUSED_VAR( activities ); - HPCREACT_UNUSED_VAR( dActivities_dConcentration ); HPCREACT_UNUSED_VAR( sizeof( INT_TYPE ) ); static constexpr INDEX_TYPE numSpecies = ACTIVITY_MODEL::Params::numSpecies(); @@ -52,42 +52,87 @@ void calculateActivities( typename ACTIVITY_MODEL::Params const & activityParams if constexpr( LOGE_CONCENTRATION ) { REAL_TYPE linearConcentration[numSpecies] = { 0.0 }; - REAL_TYPE linearActivities[numSpecies] = { 0.0 }; - REAL_TYPE dLinearActivities_dLinearConcentration[numSpecies][numSpecies] = {{ 0.0 }}; for( INDEX_TYPE i = 0; i < numSpecies; ++i ) { linearConcentration[i] = exp( speciesConcentration[i] ); } - ACTIVITY_MODEL::calculateActivities( activityParams, - linearConcentration, - linearActivities, - dLinearActivities_dLinearConcentration ); + ACTIVITY_MODEL::calculateLogActivityCoefficients( activityParams, + linearConcentration, + logActivityCoefficients, + dLogActivityCoefficients_dConcentration ); for( INDEX_TYPE i = 0; i < numSpecies; ++i ) { - REAL_TYPE const ai = linearActivities[i]; - activities[i] = log( ai ); + activities[i] = speciesConcentration[i] + logActivityCoefficients[i]; for( INDEX_TYPE j = 0; j < numSpecies; ++j ) { - dActivities_dConcentration[i][j] = 0.0; - if( ai > 1.0e-300 ) - { - dActivities_dConcentration[i][j] = - dLinearActivities_dLinearConcentration[i][j] * linearConcentration[j] / ai; - } + // d ln(gamma_i)/d ln(c_j) = d ln(gamma_i)/d c_j * c_j + REAL_TYPE const dLogGamma_dLogC = + dLogActivityCoefficients_dConcentration[i][j] * linearConcentration[j]; + + dLogActivityCoefficients_dConcentration[i][j] = dLogGamma_dLogC; + dActivities_dConcentration[i][j] = ( i == j ? 1.0 : 0.0 ) + dLogGamma_dLogC; } } } else { - ACTIVITY_MODEL::calculateActivities( activityParams, - speciesConcentration, - activities, - dActivities_dConcentration ); + ACTIVITY_MODEL::calculateLogActivityCoefficients( activityParams, + speciesConcentration, + logActivityCoefficients, + dLogActivityCoefficients_dConcentration ); + + for( INDEX_TYPE i = 0; i < numSpecies; ++i ) + { + REAL_TYPE const gamma_i = exp( logActivityCoefficients[i] ); + activities[i] = speciesConcentration[i] * gamma_i; + + for( INDEX_TYPE j = 0; j < numSpecies; ++j ) + { + dActivities_dConcentration[i][j] = + ( i == j ? gamma_i : 0.0 ) + + speciesConcentration[i] * gamma_i * dLogActivityCoefficients_dConcentration[i][j]; + } + } } } +/** + * @brief Convert concentrations to activities, discarding the activity coefficients. + */ +template< typename REAL_TYPE, + typename INT_TYPE, + typename INDEX_TYPE, + typename ACTIVITY_MODEL, + bool LOGE_CONCENTRATION, + typename ARRAY_1D_TO_CONST, + typename ARRAY_1D, + typename ARRAY_2D > +HPCREACT_HOST_DEVICE +inline +void calculateActivities( typename ACTIVITY_MODEL::Params const & activityParams, + ARRAY_1D_TO_CONST const & speciesConcentration, + ARRAY_1D & activities, + ARRAY_2D & dActivities_dConcentration ) +{ + static constexpr INDEX_TYPE numSpecies = ACTIVITY_MODEL::Params::numSpecies(); + + REAL_TYPE logActivityCoefficients[numSpecies] = { 0.0 }; + REAL_TYPE dLogActivityCoefficients_dConcentration[numSpecies][numSpecies] = {{ 0.0 }}; + + calculateActivities< REAL_TYPE, + INT_TYPE, + INDEX_TYPE, + ACTIVITY_MODEL, + LOGE_CONCENTRATION >( activityParams, + speciesConcentration, + activities, + dActivities_dConcentration, + logActivityCoefficients, + dLogActivityCoefficients_dConcentration ); +} + } // namespace hpcReact From 6cf402048a662b6742dfe17bcaf36879cf96383d Mon Sep 17 00:00:00 2001 From: frankfeifan Date: Wed, 12 Aug 2026 22:16:33 -0700 Subject: [PATCH 18/19] Add EQ36 validation test for the carbonate activity model --- src/reactions/geochemistry/Carbonate.hpp | 77 + .../geochemistry/unitTests/CMakeLists.txt | 1 + .../unitTests/eq36Database/carbonate.3i | 266 + .../unitTests/eq36Database/carbonate.3o | 1116 + .../unitTests/eq36Database/cmpHPCReact.d0 | 85799 ++++++++++++++++ .../unitTests/testCarbonateActivityVsEQ36.cpp | 140 + 6 files changed, 87399 insertions(+) create mode 100644 src/reactions/geochemistry/unitTests/eq36Database/carbonate.3i create mode 100644 src/reactions/geochemistry/unitTests/eq36Database/carbonate.3o create mode 100644 src/reactions/geochemistry/unitTests/eq36Database/cmpHPCReact.d0 create mode 100644 src/reactions/geochemistry/unitTests/testCarbonateActivityVsEQ36.cpp diff --git a/src/reactions/geochemistry/Carbonate.hpp b/src/reactions/geochemistry/Carbonate.hpp index eea212e..c11d48c 100644 --- a/src/reactions/geochemistry/Carbonate.hpp +++ b/src/reactions/geochemistry/Carbonate.hpp @@ -178,6 +178,53 @@ constexpr CArrayWrapper speciesCharge = }; +// EQ3/6 B-dot parameters (data0.com.V8.R6), for validation against EQ3NR. The WATEQ form reduces +// to EQ3/6 B-dot when all species share one b. EQ3/6 applies b to charged species only. +// CO2(aq) will not match: EQ3/6 gives it a Drummond salting-out term rather than gamma = 1. +constexpr CArrayWrapper ionSizeEQ36 = + { + 3.5, // OH- + 3.0, // CO2(aq) + 4.5, // CO3-2 + 4.0, // CaHCO3+ + 3.0, // CaSO4(aq) + 4.0, // CaCl+ + 3.0, // CaCl2(aq) + 3.0, // MgSO4(aq) + 4.0, // NaSO4- + 3.0, // CaCO3(aq) + 9.0, // H+ + 4.0, // HCO3- + 6.0, // Ca+2 + 4.0, // SO4-2 + 3.0, // Cl- + 8.0, // Mg+2 + 4.0 // Na+ + }; + +constexpr double bdotEQ36_25C = 0.0410; + +constexpr CArrayWrapper bdotParametersEQ36 = + { + bdotEQ36_25C, // OH- + 0.0, // CO2(aq) + bdotEQ36_25C, // CO3-2 + bdotEQ36_25C, // CaHCO3+ + 0.0, // CaSO4(aq) + bdotEQ36_25C, // CaCl+ + 0.0, // CaCl2(aq) + 0.0, // MgSO4(aq) + bdotEQ36_25C, // NaSO4- + 0.0, // CaCO3(aq) + bdotEQ36_25C, // H+ + bdotEQ36_25C, // HCO3- + bdotEQ36_25C, // Ca+2 + bdotEQ36_25C, // SO4-2 + bdotEQ36_25C, // Cl- + bdotEQ36_25C, // Mg+2 + bdotEQ36_25C // Na+ + }; + } using carbonateSystemAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 17, 10, 0 >; @@ -237,6 +284,36 @@ constexpr carbonateNosolidActivityType::Params carbonateNosolidActivityParams = carbonateNosolidBdotParameters }; +constexpr CArrayWrapper< double, 16 > carbonateNosolidIonSizeEQ36 = +{ + carbonate::ionSizeEQ36[0], carbonate::ionSizeEQ36[1], carbonate::ionSizeEQ36[2], carbonate::ionSizeEQ36[3], + carbonate::ionSizeEQ36[4], carbonate::ionSizeEQ36[5], carbonate::ionSizeEQ36[6], carbonate::ionSizeEQ36[7], + carbonate::ionSizeEQ36[8], carbonate::ionSizeEQ36[10], carbonate::ionSizeEQ36[11], carbonate::ionSizeEQ36[12], + carbonate::ionSizeEQ36[13], carbonate::ionSizeEQ36[14], carbonate::ionSizeEQ36[15], carbonate::ionSizeEQ36[16] +}; + +constexpr CArrayWrapper< double, 16 > carbonateNosolidBdotParametersEQ36 = +{ + carbonate::bdotParametersEQ36[0], carbonate::bdotParametersEQ36[1], carbonate::bdotParametersEQ36[2], carbonate::bdotParametersEQ36[3], + carbonate::bdotParametersEQ36[4], carbonate::bdotParametersEQ36[5], carbonate::bdotParametersEQ36[6], carbonate::bdotParametersEQ36[7], + carbonate::bdotParametersEQ36[8], carbonate::bdotParametersEQ36[10], carbonate::bdotParametersEQ36[11], carbonate::bdotParametersEQ36[12], + carbonate::bdotParametersEQ36[13], carbonate::bdotParametersEQ36[14], carbonate::bdotParametersEQ36[15], carbonate::bdotParametersEQ36[16] +}; + +constexpr carbonateActivityType::Params carbonateActivityParamsEQ36 = +{ + {carbonate::speciesCharge}, + carbonate::ionSizeEQ36, + carbonate::bdotParametersEQ36 +}; + +constexpr carbonateNosolidActivityType::Params carbonateNosolidActivityParamsEQ36 = +{ + {carbonateNosolidSpeciesCharge}, + carbonateNosolidIonSizeEQ36, + carbonateNosolidBdotParametersEQ36 +}; + Identity< double, int, carbonateIonicStrengthType >::Params carbonateIdentityActivityParams = {}; diff --git a/src/reactions/geochemistry/unitTests/CMakeLists.txt b/src/reactions/geochemistry/unitTests/CMakeLists.txt index 69e5522..ad98e07 100644 --- a/src/reactions/geochemistry/unitTests/CMakeLists.txt +++ b/src/reactions/geochemistry/unitTests/CMakeLists.txt @@ -3,6 +3,7 @@ set( testSourceFiles testGeochemicalEquilibriumReactions.cpp testGeochemicalKineticReactions.cpp testGeochemicalMixedReactions.cpp + testCarbonateActivityVsEQ36.cpp ) set( dependencyList hpcReact gtest ) diff --git a/src/reactions/geochemistry/unitTests/eq36Database/carbonate.3i b/src/reactions/geochemistry/unitTests/eq36Database/carbonate.3i new file mode 100644 index 0000000..e1e7f7f --- /dev/null +++ b/src/reactions/geochemistry/unitTests/eq36Database/carbonate.3i @@ -0,0 +1,266 @@ +|------------------------------------------------------------------------------| +| Title | (utitl(n)) | +|------------------------------------------------------------------------------| +|EQ3NR input file name= carb.3i | +|Description= "CaHCO3 solution, supersaturated with calcite" | +|Version level= 8.0 | +|Revised 02/14/97 Revisor= T.J. Wolery | +|This is part of the EQ3/6 Test Case Library | +| | +| Calcium bicarbonate solution, supersaturated with calcite. | +| | +| Purpose: to initialize the EQ6 test case input file pptcal.6i, which | +|simulates the precipitation of calcite from supersaturated solution at | +|25C. That run simulates an experiment (Run #7) reported by Reddy, Plummer, | +|and Busenberg (1981). It uses a TST-form rate law which requires only one | +|rate constant (Delany, Puigdomenech, and Wolery, 1986, p. 21-22). | +| | +| The dissolved gases O2 and H2 have been suppressed, because this problem | +|has no redox aspect. | +| | +| Aragonite (CaCO3) and monohydrocalcite (CaCO3:H2O) are suppressed by | +|means of nxmod options. | +| | +| | +| References | +| | +|Delany, J.M., Puigdomenech, I., and Wolery, T.J., 1986, Precipitation | +| Kinetics Option for the EQ6 Geochemical Reaction Path Code: UCRL-53642, | +| Lawrence Livermore National Laboratory, Livermore, California, 44 p. | +| | +|Reddy, M.M., Plummer, L.N. , and Busenberg, E., 1981, Crystal growth of | +| calcite from calcium bicarbonate solutions at constant pCO2 and 25C: | +| A test of a calcite dissolution model: Geochimica et Cosmochimica Acta, | +| v. 45, p. 1281-1289. | +| | +|------------------------------------------------------------------------------| +|Special Basis Switches (for model definition only) | (nsbswt) | +|------------------------------------------------------------------------------| +|Replace |None | (usbsw(1,n)) | +| with |None | (usbsw(2,n)) | +|------------------------------------------------------------------------------| +|Temperature (C) | 2.50000E+01| (tempc) | +|------------------------------------------------------------------------------| +|Pressure option (jpres3): | +| [x] ( 0) Data file reference curve value | +| [ ] ( 1) 1.013-bar/steam-saturation curve value | +| [ ] ( 2) Value (bars) | 0.00000E+00| (press) | +|------------------------------------------------------------------------------| +|Density (g/cm3) | 1.00000E+00| (rho) | +|------------------------------------------------------------------------------| +|Total dissolved solutes option (itdsf3): | +| [x] ( 0) Value (mg/kg.sol) | 0.00000E+00| (tdspkg) | +| [ ] ( 1) Value (mg/L) | 0.00000E+00| (tdspl) | +|------------------------------------------------------------------------------| +|Electrical balancing option (iebal3): | +| [x] ( 0) No balancing is done | +| [ ] ( 1) Balance on species |H+ | (uebal) | +|------------------------------------------------------------------------------| +|Default redox constraint (irdxc3): | +| [ ] (-3) Use O2(g) line in the aqueous basis species block | +| [ ] (-2) pe (pe units) | 0.00000E+00| (pei) | +| [ ] (-1) Eh (volts) | 0.00000E+00| (ehi) | +| [x] ( 0) Log fO2 (log bars) | 0.00000E+00| (fo2lgi) | +| [ ] ( 1) Couple (aux. sp.) |None | (uredox) | +|------------------------------------------------------------------------------| +|Aqueous Basis Species/Constraint Species |Conc., etc. |Units/Constraint| +| (uspeci(n)/ucospi(n)) | (covali(n))|(ujf3(jflgi(n)))| +|------------------------------------------------------------------------------| +|H+ | 3.76000E-01|Molality | +|HCO3- | 3.76000E-01|Molality | +|Ca++ | 3.87000E-02|Molality | +|SO4-- | 3.21000E-02|Molality | +|Cl- | 1.89000E+00|Molality | +|Mg++ | 1.65000E-02|Molality | +|Na+ | 1.09000E+00|Molality | +|O2(aq) | 0.00000E+00|Suppressed | +|H2(aq) | 0.00000E+00|Suppressed | +|------------------------------------------------------------------------------| +* Valid jflag strings (ujf3(jflgi(n))) are: * +* Suppressed Molality Molarity * +* mg/L mg/kg.sol Alk., eq/kg.H2O * +* Alk., eq/L Alk., eq/kg.sol Alk., mg/L CaCO3 * +* Alk., mg/L HCO3- Log activity Log act combo * +* Log mean act pX pH * +* pHCl pmH pmX * +* Hetero. equil. Homo. equil. Make non-basis * +*------------------------------------------------------------------------------* +|Create Ion Exchangers | (net) | +|------------------------------------------------------------------------------| +|Advisory: no exchanger creation blocks follow on this file. | +|Option: on further processing (writing a PICKUP file or running XCON3 on the | +|present file), force the inclusion of at least one such block (qgexsh): | +| [ ] (.true.) | +|------------------------------------------------------------------------------| +|Ion Exchanger Compositions | (neti) | +|------------------------------------------------------------------------------| +|Exchanger phase |None | (ugexpi(n)) | +|------------------------------------------------------------------------------| +|->|Moles/kg.H2O | 0.0000 | (cgexpi(n)) | +|------------------------------------------------------------------------------| +|->|Exchange site |None | (ugexji(j,n)) | +|------------------------------------------------------------------------------| +|--->|Exchange species |Eq. frac. | (this is a table header) | +|------------------------------------------------------------------------------| +|--->|None | 0.00000E+00| (ugexsi(i,j,n), egexsi(i,j,n)) | +|------------------------------------------------------------------------------| +|Solid Solution Compositions | (nxti) | +|------------------------------------------------------------------------------| +|Solid Solution |None | (usoli(n)) | +|------------------------------------------------------------------------------| +|->|Component |Mole frac. | (this is a table header) | +|------------------------------------------------------------------------------| +|->|None | 0.00000E+00| (umemi(i,n), xbari(i,n)) | +|------------------------------------------------------------------------------| +|Alter/Suppress Options | (nxmod) | +|------------------------------------------------------------------------------| +|Species |Option |Alter value | +| (uxmod(n)) |(ukxm(kxmod(n)))| (xlkmod(n))| +|------------------------------------------------------------------------------| +|NaCl(aq) |Suppress | 0.00000E+00| +|MgCl+ |Suppress | 0.00000E+00| +|HSO4- |Suppress | 0.00000E+00| +|HCl(aq) |Suppress | 0.00000E+00| +|NaHCO3(aq) |Suppress | 0.00000E+00| +|MgHCO3+ |Suppress | 0.00000E+00| +|NaCO3- |Suppress | 0.00000E+00| +|MgCO3(aq) |Suppress | 0.00000E+00| +|H2SO4(aq) |Suppress | 0.00000E+00| +|------------------------------------------------------------------------------| +* Valid alter/suppress strings (ukxm(kxmod(n))) are: * +* Suppress Replace AugmentLogK * +* AugmentG * +*------------------------------------------------------------------------------* +|Iopt Model Option Switches ("( 0)" marks default choices) | +|------------------------------------------------------------------------------| +|iopt(4) - Solid Solutions: | +| [x] ( 0) Ignore | +| [ ] ( 1) Permit | +|------------------------------------------------------------------------------| +|iopt(11) - Auto Basis Switching in pre-N-R Optimization: | +| [x] ( 0) Turn off | +| [ ] ( 1) Turn on | +|------------------------------------------------------------------------------| +|iopt(17) - PICKUP File Options: | +| [ ] (-1) Don't write a PICKUP file | +| [x] ( 0) Write a PICKUP file | +|------------------------------------------------------------------------------| +|iopt(19) - Advanced EQ3NR PICKUP File Options: | +| [x] ( 0) Write a normal EQ3NR PICKUP file | +| [ ] ( 1) Write an EQ6 INPUT file with Quartz dissolving, relative rate law | +| [ ] ( 2) Write an EQ6 INPUT file with Albite dissolving, TST rate law | +| [ ] ( 3) Write an EQ6 INPUT file with Fluid 1 set up for fluid mixing | +|------------------------------------------------------------------------------| +|Iopg Activity Coefficient Option Switches ("( 0)" marks default choices) | +|------------------------------------------------------------------------------| +|iopg(1) - Aqueous Species Activity Coefficient Model: | +| [ ] (-1) The Davies equation | +| [x] ( 0) The B-dot equation | +| [ ] ( 1) Pitzer's equations | +| [ ] ( 2) HC + DH equations | +|------------------------------------------------------------------------------| +|iopg(2) - Choice of pH Scale (Rescales Activity Coefficients): | +| [x] (-1) "Internal" pH scale (no rescaling) | +| [ ] ( 0) NBS pH scale (uses the Bates-Guggenheim equation) | +| [ ] ( 1) Mesmer pH scale (numerically, pH = -log m(H+)) | +|------------------------------------------------------------------------------| +|Iopr Print Option Switches ("( 0)" marks default choices) | +|------------------------------------------------------------------------------| +|iopr(1) - Print All Species Read from the Data File: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print | +|------------------------------------------------------------------------------| +|iopr(2) - Print All Reactions: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print the reactions | +| [ ] ( 2) Print the reactions and log K values | +| [ ] ( 3) Print the reactions, log K values, and associated data | +|------------------------------------------------------------------------------| +|iopr(3) - Print the Aqueous Species Hard Core Diameters: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print | +|------------------------------------------------------------------------------| +|iopr(4) - Print a Table of Aqueous Species Concentrations, Activities, etc.: | +| [ ] (-3) Omit species with molalities < 1.e-8 | +| [ ] (-2) Omit species with molalities < 1.e-12 | +| [ ] (-1) Omit species with molalities < 1.e-20 | +| [ ] ( 0) Omit species with molalities < 1.e-100 | +| [x] ( 1) Include all species | +|------------------------------------------------------------------------------| +|iopr(5) - Print a Table of Aqueous Species/H+ Activity Ratios: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print cation/H+ activity ratios only | +| [ ] ( 2) Print cation/H+ and anion/H+ activity ratios | +| [ ] ( 3) Print ion/H+ activity ratios and neutral species activities | +|------------------------------------------------------------------------------| +|iopr(6) - Print a Table of Aqueous Mass Balance Percentages: | +| [ ] (-1) Don't print | +| [x] ( 0) Print those species comprising at least 99% of each mass balance | +| [ ] ( 1) Print all contributing species | +|------------------------------------------------------------------------------| +|iopr(7) - Print Tables of Saturation Indices and Affinities: | +| [ ] (-1) Don't print | +| [x] ( 0) Print, omitting those phases undersaturated by more than 10 kcal | +| [ ] ( 1) Print for all phases | +|------------------------------------------------------------------------------| +|iopr(8) - Print a Table of Fugacities: | +| [ ] (-1) Don't print | +| [x] ( 0) Print | +|------------------------------------------------------------------------------| +|iopr(9) - Print a Table of Mean Molal Activity Coefficients: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print | +|------------------------------------------------------------------------------| +|iopr(10) - Print a Tabulation of the Pitzer Interaction Coefficients: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print a summary tabulation | +| [ ] ( 2) Print a more detailed tabulation | +|------------------------------------------------------------------------------| +|iopr(17) - PICKUP file format ("W" or "D"): | +| [x] ( 0) Use the format of the INPUT file | +| [ ] ( 1) Use "W" format | +| [ ] ( 2) Use "D" format | +|------------------------------------------------------------------------------| +|Iodb Debugging Print Option Switches ("( 0)" marks default choices) | +|------------------------------------------------------------------------------| +|iodb(1) - Print General Diagnostic Messages: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print Level 1 diagnostic messages | +| [ ] ( 2) Print Level 1 and Level 2 diagnostic messages | +|------------------------------------------------------------------------------| +|iodb(3) - Print Pre-Newton-Raphson Optimization Information: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print summary information | +| [ ] ( 2) Print detailed information (including the beta and del vectors) | +| [ ] ( 3) Print more detailed information (including matrix equations) | +| [ ] ( 4) Print most detailed information (including activity coefficients) | +|------------------------------------------------------------------------------| +|iodb(4) - Print Newton-Raphson Iteration Information: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print summary information | +| [ ] ( 2) Print detailed information (including the beta and del vectors) | +| [ ] ( 3) Print more detailed information (including the Jacobian) | +| [ ] ( 4) Print most detailed information (including activity coefficients) | +|------------------------------------------------------------------------------| +|iodb(6) - Print Details of Hypothetical Affinity Calculations: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print summary information | +| [ ] ( 2) Print detailed information | +|------------------------------------------------------------------------------| +|Numerical Parameters | +|------------------------------------------------------------------------------| +| Beta convergence tolerance | 0.00000E+00| (tolbt) | +| Del convergence tolerance | 0.00000E+00| (toldl) | +| Max. Number of N-R Iterations | 0 | (itermx) | +|------------------------------------------------------------------------------| +|Ordinary Basis Switches (for numerical purposes only) | (nobswt) | +|------------------------------------------------------------------------------| +|Replace |None | (uobsw(1,n)) | +| with |None | (uobsw(2,n)) | +|------------------------------------------------------------------------------| +|Sat. flag tolerance | 0.00000E+00| (tolspf) | +|------------------------------------------------------------------------------| +|Aq. Phase Scale Factor | 1.00000E+00| (scamas) | +|------------------------------------------------------------------------------| +|End of problem | +|------------------------------------------------------------------------------| diff --git a/src/reactions/geochemistry/unitTests/eq36Database/carbonate.3o b/src/reactions/geochemistry/unitTests/eq36Database/carbonate.3o new file mode 100644 index 0000000..1be6c3e --- /dev/null +++ b/src/reactions/geochemistry/unitTests/eq36Database/carbonate.3o @@ -0,0 +1,1116 @@ + + EQ3/6, Version 8.0a (EQ3/6-V8-REL-V8.0a-PC) + EQ3NR Speciation-Solubility Code (EQ3/6-V8-EQ3NR-EXE-R43a-PC) + Supported by the following EQ3/6 libraries: + EQLIB (EQ3/6-V8-EQLIB-LIB-R43a-PC) + EQLIBG (EQ3/6-V8-EQLIBG-LIB-R43a-PC) + EQLIBU (EQ3/6-V8-EQLIBU-LIB-R43a-PC) + + Copyright (c) 1987, 1990-1993, 1995, 1997, 2002 The Regents of the + University of California, Lawrence Livermore National Laboratory. + All rights reserved. + + This work is subject to additional statements and + disclaimers which may be found in the README.txt file + included in the EQ3/6 software transmittal package. + + + Run 18:10:48 11Aug2026 + + + Reading the data1 file header section ... + + Reading the rest of the DATA1 file ... + + The data file title is: + + data0.com.V8.R6 + CII: GEMBOCHS.V2-EQ8-data0.com.V8.R6 + THERMODYNAMIC DATABASE + generated by GEMBOCHS.V2-Jewel.src.R5 03-dec-1996 14:19:25 + Output package: eq3 + Data set: com + + Continuing to read the DATA1 file ... + + * Note - (EQLIB/inbdot) The following aqueous species have been assigned + a default hard core diameter of 4.000 x 10**-8 cm: + + Cd(N3)2(aq) CuSO4(aq) + + Done reading the DATA1 file. + + The redox basis species is O2(g). + + + Reading problem 1 from the input file ... + +|------------------------------------------------------------------------------| +| Title | (utitl(n)) | +|------------------------------------------------------------------------------| +|EQ3NR input file name= carb.3i | +|Description= "CaHCO3 solution, supersaturated with calcite" | +|Version level= 8.0 | +|Revised 02/14/97 Revisor= T.J. Wolery | +|This is part of the EQ3/6 Test Case Library | +| | +| Calcium bicarbonate solution, supersaturated with calcite. | +| | +| Purpose: to initialize the EQ6 test case input file pptcal.6i, which | +|simulates the precipitation of calcite from supersaturated solution at | +|25C. That run simulates an experiment (Run #7) reported by Reddy, Plummer, | +|and Busenberg (1981). It uses a TST-form rate law which requires only one | +|rate constant (Delany, Puigdomenech, and Wolery, 1986, p. 21-22). | +| | +| The dissolved gases O2 and H2 have been suppressed, because this problem | +|has no redox aspect. | +| | +| Aragonite (CaCO3) and monohydrocalcite (CaCO3:H2O) are suppressed by | +|means of nxmod options. | +| | +| | +| References | +| | +|Delany, J.M., Puigdomenech, I., and Wolery, T.J., 1986, Precipitation | +| Kinetics Option for the EQ6 Geochemical Reaction Path Code: UCRL-53642, | +| Lawrence Livermore National Laboratory, Livermore, California, 44 p. | +| | +|Reddy, M.M., Plummer, L.N. , and Busenberg, E., 1981, Crystal growth of | +| calcite from calcium bicarbonate solutions at constant pCO2 and 25C: | +| A test of a calcite dissolution model: Geochimica et Cosmochimica Acta, | +| v. 45, p. 1281-1289. | +| | +|------------------------------------------------------------------------------| +|Special Basis Switches (for model definition only) | (nsbswt) | +|------------------------------------------------------------------------------| +|Replace |None | (usbsw(1,n)) | +| with |None | (usbsw(2,n)) | +|------------------------------------------------------------------------------| +|Temperature (C) | 2.50000E+01| (tempc) | +|------------------------------------------------------------------------------| +|Pressure option (jpres3): | +| [x] ( 0) Data file reference curve value | +| [ ] ( 1) 1.013-bar/steam-saturation curve value | +| [ ] ( 2) Value (bars) | 0.00000E+00| (press) | +|------------------------------------------------------------------------------| +|Density (g/cm3) | 1.00000E+00| (rho) | +|------------------------------------------------------------------------------| +|Total dissolved solutes option (itdsf3): | +| [x] ( 0) Value (mg/kg.sol) | 0.00000E+00| (tdspkg) | +| [ ] ( 1) Value (mg/L) | 0.00000E+00| (tdspl) | +|------------------------------------------------------------------------------| +|Electrical balancing option (iebal3): | +| [x] ( 0) No balancing is done | +| [ ] ( 1) Balance on species |H+ | (uebal) | +|------------------------------------------------------------------------------| +|Default redox constraint (irdxc3): | +| [ ] (-3) Use O2(g) line in the aqueous basis species block | +| [ ] (-2) pe (pe units) | 0.00000E+00| (pei) | +| [ ] (-1) Eh (volts) | 0.00000E+00| (ehi) | +| [x] ( 0) Log fO2 (log bars) | 0.00000E+00| (fo2lgi) | +| [ ] ( 1) Couple (aux. sp.) |None | (uredox) | +|------------------------------------------------------------------------------| +|Aqueous Basis Species/Constraint Species |Conc., etc. |Units/Constraint| +| (uspeci(n)/ucospi(n)) | (covali(n))|(ujf3(jflgi(n)))| +|------------------------------------------------------------------------------| +|H+ | 3.76000E-01|Molality | +|HCO3- | 3.76000E-01|Molality | +|Ca++ | 3.87000E-02|Molality | +|SO4-- | 3.21000E-02|Molality | +|Cl- | 1.89000E+00|Molality | +|Mg++ | 1.65000E-02|Molality | +|Na+ | 1.09000E+00|Molality | +|O2(aq) | 0.00000E+00|Suppressed | +|H2(aq) | 0.00000E+00|Suppressed | +|------------------------------------------------------------------------------| +* Valid jflag strings (ujf3(jflgi(n))) are: * +* Suppressed Molality Molarity * +* mg/L mg/kg.sol Alk., eq/kg.H2O * +* Alk., eq/L Alk., eq/kg.sol Alk., mg/L CaCO3 * +* Alk., mg/L HCO3- Log activity Log act combo * +* Log mean act pX pH * +* pHCl pmH pmX * +* Hetero. equil. Homo. equil. Make non-basis * +*------------------------------------------------------------------------------* +|Create Ion Exchangers | (net) | +|------------------------------------------------------------------------------| +|Advisory: no exchanger creation blocks follow on this file. | +|Option: on further processing (writing a PICKUP file or running XCON3 on the | +|present file), force the inclusion of at least one such block (qgexsh): | +| [ ] (.true.) | +|------------------------------------------------------------------------------| +|Ion Exchanger Compositions | (neti) | +|------------------------------------------------------------------------------| +|Exchanger phase |None | (ugexpi(n)) | +|------------------------------------------------------------------------------| +|->|Moles/kg.H2O | 0.0000 | (cgexpi(n)) | +|------------------------------------------------------------------------------| +|->|Exchange site |None | (ugexji(j,n)) | +|------------------------------------------------------------------------------| +|--->|Exchange species |Eq. frac. | (this is a table header) | +|------------------------------------------------------------------------------| +|--->|None | 0.00000E+00| (ugexsi(i,j,n), egexsi(i,j,n)) | +|------------------------------------------------------------------------------| +|Solid Solution Compositions | (nxti) | +|------------------------------------------------------------------------------| +|Solid Solution |None | (usoli(n)) | +|------------------------------------------------------------------------------| +|->|Component |Mole frac. | (this is a table header) | +|------------------------------------------------------------------------------| +|->|None | 0.00000E+00| (umemi(i,n), xbari(i,n)) | +|------------------------------------------------------------------------------| +|Alter/Suppress Options | (nxmod) | +|------------------------------------------------------------------------------| +|Species |Option |Alter value | +| (uxmod(n)) |(ukxm(kxmod(n)))| (xlkmod(n))| +|------------------------------------------------------------------------------| +|NaCl(aq) |Suppress | 0.00000E+00| +|MgCl+ |Suppress | 0.00000E+00| +|HSO4- |Suppress | 0.00000E+00| +|HCl(aq) |Suppress | 0.00000E+00| +|NaHCO3(aq) |Suppress | 0.00000E+00| +|MgHCO3+ |Suppress | 0.00000E+00| +|NaCO3- |Suppress | 0.00000E+00| +|MgCO3(aq) |Suppress | 0.00000E+00| +|H2SO4(aq) |Suppress | 0.00000E+00| +|------------------------------------------------------------------------------| +* Valid alter/suppress strings (ukxm(kxmod(n))) are: * +* Suppress Replace AugmentLogK * +* AugmentG * +*------------------------------------------------------------------------------* +|Iopt Model Option Switches ("( 0)" marks default choices) | +|------------------------------------------------------------------------------| +|iopt(4) - Solid Solutions: | +| [x] ( 0) Ignore | +| [ ] ( 1) Permit | +|------------------------------------------------------------------------------| +|iopt(11) - Auto Basis Switching in pre-N-R Optimization: | +| [x] ( 0) Turn off | +| [ ] ( 1) Turn on | +|------------------------------------------------------------------------------| +|iopt(17) - PICKUP File Options: | +| [ ] (-1) Don't write a PICKUP file | +| [x] ( 0) Write a PICKUP file | +|------------------------------------------------------------------------------| +|iopt(19) - Advanced EQ3NR PICKUP File Options: | +| [x] ( 0) Write a normal EQ3NR PICKUP file | +| [ ] ( 1) Write an EQ6 INPUT file with Quartz dissolving, relative rate law | +| [ ] ( 2) Write an EQ6 INPUT file with Albite dissolving, TST rate law | +| [ ] ( 3) Write an EQ6 INPUT file with Fluid 1 set up for fluid mixing | +|------------------------------------------------------------------------------| +|Iopg Activity Coefficient Option Switches ("( 0)" marks default choices) | +|------------------------------------------------------------------------------| +|iopg(1) - Aqueous Species Activity Coefficient Model: | +| [ ] (-1) The Davies equation | +| [x] ( 0) The B-dot equation | +| [ ] ( 1) Pitzer's equations | +| [ ] ( 2) HC + DH equations | +|------------------------------------------------------------------------------| +|iopg(2) - Choice of pH Scale (Rescales Activity Coefficients): | +| [x] (-1) "Internal" pH scale (no rescaling) | +| [ ] ( 0) NBS pH scale (uses the Bates-Guggenheim equation) | +| [ ] ( 1) Mesmer pH scale (numerically, pH = -log m(H+)) | +|------------------------------------------------------------------------------| +|Iopr Print Option Switches ("( 0)" marks default choices) | +|------------------------------------------------------------------------------| +|iopr(1) - Print All Species Read from the Data File: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print | +|------------------------------------------------------------------------------| +|iopr(2) - Print All Reactions: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print the reactions | +| [ ] ( 2) Print the reactions and log K values | +| [ ] ( 3) Print the reactions, log K values, and associated data | +|------------------------------------------------------------------------------| +|iopr(3) - Print the Aqueous Species Hard Core Diameters: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print | +|------------------------------------------------------------------------------| +|iopr(4) - Print a Table of Aqueous Species Concentrations, Activities, etc.: | +| [ ] (-3) Omit species with molalities < 1.e-8 | +| [ ] (-2) Omit species with molalities < 1.e-12 | +| [ ] (-1) Omit species with molalities < 1.e-20 | +| [ ] ( 0) Omit species with molalities < 1.e-100 | +| [x] ( 1) Include all species | +|------------------------------------------------------------------------------| +|iopr(5) - Print a Table of Aqueous Species/H+ Activity Ratios: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print cation/H+ activity ratios only | +| [ ] ( 2) Print cation/H+ and anion/H+ activity ratios | +| [ ] ( 3) Print ion/H+ activity ratios and neutral species activities | +|------------------------------------------------------------------------------| +|iopr(6) - Print a Table of Aqueous Mass Balance Percentages: | +| [ ] (-1) Don't print | +| [x] ( 0) Print those species comprising at least 99% of each mass balance | +| [ ] ( 1) Print all contributing species | +|------------------------------------------------------------------------------| +|iopr(7) - Print Tables of Saturation Indices and Affinities: | +| [ ] (-1) Don't print | +| [x] ( 0) Print, omitting those phases undersaturated by more than 10 kcal | +| [ ] ( 1) Print for all phases | +|------------------------------------------------------------------------------| +|iopr(8) - Print a Table of Fugacities: | +| [ ] (-1) Don't print | +| [x] ( 0) Print | +|------------------------------------------------------------------------------| +|iopr(9) - Print a Table of Mean Molal Activity Coefficients: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print | +|------------------------------------------------------------------------------| +|iopr(10) - Print a Tabulation of the Pitzer Interaction Coefficients: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print a summary tabulation | +| [ ] ( 2) Print a more detailed tabulation | +|------------------------------------------------------------------------------| +|iopr(17) - PICKUP file format ("W" or "D"): | +| [x] ( 0) Use the format of the INPUT file | +| [ ] ( 1) Use "W" format | +| [ ] ( 2) Use "D" format | +|------------------------------------------------------------------------------| +|Iodb Debugging Print Option Switches ("( 0)" marks default choices) | +|------------------------------------------------------------------------------| +|iodb(1) - Print General Diagnostic Messages: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print Level 1 diagnostic messages | +| [ ] ( 2) Print Level 1 and Level 2 diagnostic messages | +|------------------------------------------------------------------------------| +|iodb(3) - Print Pre-Newton-Raphson Optimization Information: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print summary information | +| [ ] ( 2) Print detailed information (including the beta and del vectors) | +| [ ] ( 3) Print more detailed information (including matrix equations) | +| [ ] ( 4) Print most detailed information (including activity coefficients) | +|------------------------------------------------------------------------------| +|iodb(4) - Print Newton-Raphson Iteration Information: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print summary information | +| [ ] ( 2) Print detailed information (including the beta and del vectors) | +| [ ] ( 3) Print more detailed information (including the Jacobian) | +| [ ] ( 4) Print most detailed information (including activity coefficients) | +|------------------------------------------------------------------------------| +|iodb(6) - Print Details of Hypothetical Affinity Calculations: | +| [x] ( 0) Don't print | +| [ ] ( 1) Print summary information | +| [ ] ( 2) Print detailed information | +|------------------------------------------------------------------------------| +|Numerical Parameters | +|------------------------------------------------------------------------------| +| Beta convergence tolerance | 0.00000E+00| (tolbt) | +| Del convergence tolerance | 0.00000E+00| (toldl) | +| Max. Number of N-R Iterations | 0 | (itermx) | +|------------------------------------------------------------------------------| +|Ordinary Basis Switches (for numerical purposes only) | (nobswt) | +|------------------------------------------------------------------------------| +|Replace |None | (uobsw(1,n)) | +| with |None | (uobsw(2,n)) | +|------------------------------------------------------------------------------| +|Sat. flag tolerance | 0.00000E+00| (tolspf) | +|------------------------------------------------------------------------------| +|Aq. Phase Scale Factor | 1.00000E+00| (scamas) | +|------------------------------------------------------------------------------| +|End of problem | +|------------------------------------------------------------------------------| + + Done reading problem 1. + + + The following species have been user-suppressed: + + NaCl(aq) (Aqueous solution) + MgCl+ (Aqueous solution) + HSO4- (Aqueous solution) + HCl(aq) (Aqueous solution) + NaHCO3(aq) (Aqueous solution) + MgHCO3+ (Aqueous solution) + NaCO3- (Aqueous solution) + MgCO3(aq) (Aqueous solution) + H2SO4(aq) (Aqueous solution) + + The redox basis species is O2(g). + + The activity coefficients of aqueous species will be + calculated using the B-dot equation. + + + Temperature= 25.00 C + + + jpres3= 0 (Pressure option switch) + + Pressure= 1.0132 bars (data file reference curve value) + + + --- Numbers of Phases, Species, and Groups Thereof--- + + Entity Date Base Dimension Current Problem + + Chemical Elements 81 81 8 + Basis Species 201 211 48 + Phases 1135 1159 66 + Species 3031 3523 321 + Aqueous Species 1769 1769 241 + Pure Minerals 1120 1120 63 + Pure Liquids 1 3 1 + Gas Species 93 93 16 + Solid Soutions 12 12 0 + + + iopt(1)= 0 (Used only by EQ6) + iopt(2)= 0 (Used only by EQ6) + iopt(3)= 0 (Used only by EQ6) + iopt(4)= 0 (Solid solutions) + iopt(5)= 0 (Used only by EQ6) + iopt(6)= 0 (Used only by EQ6) + iopt(7)= 0 (Not used) + iopt(8)= 0 (Not used) + iopt(9)= 0 (Not used) + iopt(10)= 0 (Not used) + iopt(11)= 0 (Auto basis switching, in pre-Newton-Raphson optimization) + iopt(12)= 0 (Used only by EQ6) + iopt(13)= 0 (Not used) + iopt(14)= 0 (Not used) + iopt(15)= 0 (Used only by EQ6) + iopt(16)= 0 (Not used) + iopt(17)= 0 (pickup file options) + iopt(18)= 0 (Used only by EQ6) + iopt(19)= + + iopg(1)= 0 (Aqueous species activity coefficient model) + iopg(2)= -1 (pH scale) + + + iopr(1)= 0 (List all species) + iopr(2)= 0 (List all reactions) + iopr(3)= 0 (List HC diameters) + iopr(4)= 1 (Aqueous species concentration print cut-off) + iopr(5)= 0 (Ion/H+ activity ratios) + iopr(6)= 0 (Mass balance percentages) + iopr(7)= 0 (Affinity print cut-off) + iopr(8)= 0 (Fugacities) + iopr(9)= 0 (Mean molal activity coefficients) + iopr(10)= 0 (Pitzer coefficients tabulation) + iopr(11)= 0 (Not used) + iopr(12)= 0 (Not used) + iopr(13)= 0 (Not used) + iopr(14)= 0 (Not used) + iopr(15)= 0 (Not used) + iopr(16)= 0 (Not used) + iopr(17)= 0 (pickup file format) + + + iodb(1)= 0 (General diagnostics) + iodb(2)= 0 (Used only by EQ6) + iodb(3)= 0 (pre-Newton-Raphson optimization iterations) + iodb(4)= 0 (Newton-Raphson iterations) + iodb(5)= 0 (Used only by EQ6) + iodb(6)= 0 (Hypothetical affinity iterations) + iodb(7)= 0 (Used only by EQ6) + + + irdxc3= 0 (Default redox constraint switch) + + The default redox state is constrained by Log fO2 = 0.0000 (log bars). + + + iebal3= 0 (Electrical balancing option switch) + + No electrical balancing adjustment will be made. + The imbalance will be calculated. + + + Solution density = 1.00000 g/ml + + + itdsf3= 0 (Total dissolved solutes option switch) + + Total dissolved salts = 0.00 mg/kg.sol + + + tolbt = 1.00000E-06 (convergence tolerance on residual functions) + toldl = 1.00000E-06 (convergence tolerance on correction terms) + tolspf = 5.00000E-05 (saturation print flag tolerance, does not affect + convergence) + + + itermx = 200 (maximum number of iterations) + + + scamas = 1.00000E+00 (scale factor for aqueous solution + mass written on the pickup file) + + + --- Original Input Constraints --- + + Species coval jflag Type of Input + + H+ 3.76000E-01 0 Total molality + HCO3- 3.76000E-01 0 Total molality + Ca++ 3.87000E-02 0 Total molality + SO4-- 3.21000E-02 0 Total molality + Cl- 1.89000E+00 0 Total molality + Mg++ 1.65000E-02 0 Total molality + Na+ 1.09000E+00 0 Total molality + + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + --- Modified Input Constraints --- + + Species coval jflag Type of Input + + H2O 0.00000E+00 0 Total molality + Ca++ 3.87000E-02 0 Total molality + Cl- 1.89000E+00 0 Total molality + H+ 3.76000E-01 0 Total molality + HCO3- 3.76000E-01 0 Total molality + Mg++ 1.65000E-02 0 Total molality + Na+ 1.09000E+00 0 Total molality + SO4-- 3.21000E-02 0 Total molality + O2(g) 0.00000E+00 0 Log fO2 + HS- 30 Make non-basis + Acetic_acid(aq) 30 Make non-basis + S2-- 30 Make non-basis + S2O3-- 30 Make non-basis + Acetone(aq) 30 Make non-basis + Benzene(aq) 30 Make non-basis + Butanoic_acid(aq) 30 Make non-basis + CO(aq) 30 Make non-basis + ClO- 30 Make non-basis + ClO2- 30 Make non-basis + ClO3- 30 Make non-basis + ClO4- 30 Make non-basis + Ethane(aq) 30 Make non-basis + Ethanol(aq) 30 Make non-basis + Ethylene(aq) 30 Make non-basis + Ethyne(aq) 30 Make non-basis + Formic_acid(aq) 30 Make non-basis + Glycolic_acid(aq) 30 Make non-basis + HSO5- 30 Make non-basis + Lactic_acid(aq) 30 Make non-basis + Malonic_acid(aq) 30 Make non-basis + Methane(aq) 30 Make non-basis + Oxalic_acid(aq) 30 Make non-basis + Pentanoic_acid(aq) 30 Make non-basis + Phenol(aq) 30 Make non-basis + Propanoic_acid(aq) 30 Make non-basis + S2O4-- 30 Make non-basis + S2O6-- 30 Make non-basis + S2O8-- 30 Make non-basis + S3-- 30 Make non-basis + S3O6-- 30 Make non-basis + S4-- 30 Make non-basis + S4O6-- 30 Make non-basis + S5-- 30 Make non-basis + S5O6-- 30 Make non-basis + SO3-- 30 Make non-basis + Succinic_acid(aq) 30 Make non-basis + Toluene(aq) 30 Make non-basis + o-Phthalate 30 Make non-basis + + + --- Inactive Species --- + + H2SO4(aq) + HCl(aq) + HSO4- + MgCO3(aq) + MgCl+ + MgHCO3+ + NaCO3- + NaCl(aq) + NaHCO3(aq) + + - - BEGIN ITERATIVE CALCULATIONS - - - - - - - - - - - - - - - - - - - - - - + + + Starting Pre-Newton-Raphson Optimization. + + Completed pass 1 in 4 cycles. + Completed pass 2 in 6 cycles. + Completed pass 3 in 5 cycles. + + Done. Optimization ended outside requested limits. + + + Starting hybrid Newton-Raphson iteration. + + Done. Hybrid Newton-Raphson iteration converged in 18 iterations. + + + * Warning - (EQ3NR/eq3nr) The calculated density of 1.0709 g/mL + differs from the input file/default value of 1.0000 g/mL + by more than 1%. The calculated value will be used + in subsequent calculations. + + * Warning - (EQ3NR/eq3nr) The calculated TDS of 1.02060E+05 mg/kg.sol + differs from the input file/default value of 0.0000 mg/kg.sol. + The calculated value will be used in subsequent calculations. + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + --- Elemental Composition of the Aqueous Solution --- + + Element mg/L mg/kg.sol Molarity Molality + + O 8.67562E+05 8.10120E+05 5.42247E+01 5.63895E+01 + Ca 1.49147E+03 1.39272E+03 3.72143E-02 3.87000E-02 + Cl 6.44332E+04 6.01670E+04 1.81744E+00 1.89000E+00 + H 1.07604E+05 1.00479E+05 1.06756E+02 1.11018E+02 + C 4.34276E+03 4.05522E+03 3.61565E-01 3.76000E-01 + Mg 3.85637E+02 3.60103E+02 1.58666E-02 1.65000E-02 + Na 2.40968E+04 2.25014E+04 1.04815E+00 1.09000E+00 + S 9.89802E+02 9.24267E+02 3.08677E-02 3.21000E-02 + + + --- Numerical Composition of the Aqueous Solution --- + + Species mg/L mg/kg.sol Molarity Molality + + H2O 9.55107E+05 8.91869E+05 5.30165E+01 5.51331E+01 + Ca++ 1.49147E+03 1.39272E+03 3.72143E-02 3.87000E-02 + Cl- 6.44332E+04 6.01670E+04 1.81744E+00 1.89000E+00 + H+ 3.64436E+02 3.40306E+02 3.61565E-01 3.76000E-01 + HCO3- 2.20617E+04 2.06009E+04 3.61565E-01 3.76000E-01 + Mg++ 3.85637E+02 3.60103E+02 1.58666E-02 1.65000E-02 + Na+ 2.40968E+04 2.25014E+04 1.04815E+00 1.09000E+00 + SO4-- 2.96526E+03 2.76893E+03 3.08677E-02 3.21000E-02 + O2(g) 1.02036E-08 9.52805E-09 3.18876E-13 3.31606E-13 + + Some of the above data may not be physically significant. + + + --- Sensible Composition of the Aqueous Solution --- + + Species mg/L mg/kg.sol Molarity Molality + + Ca++ 1.49147E+03 1.39272E+03 3.72143E-02 3.87000E-02 + Cl- 6.44332E+04 6.01670E+04 1.81744E+00 1.89000E+00 + H+ 3.64436E+02 3.40306E+02 3.61565E-01 3.76000E-01 + HCO3- 2.20617E+04 2.06009E+04 3.61565E-01 3.76000E-01 + Mg++ 3.85637E+02 3.60103E+02 1.58666E-02 1.65000E-02 + Na+ 2.40968E+04 2.25014E+04 1.04815E+00 1.09000E+00 + SO4-- 2.96526E+03 2.76893E+03 3.08677E-02 3.21000E-02 + + The above data have physical significance, but some may be + inconsistent with certain analytical methods or reporting schemes. + + + + Oxygen fugacity= 1.0000 bars + Log oxygen fugacity= 0.0000 + + Activity of water= 0.94187 + Log activity of water= -2.60077E-02 + + Mole fraction of water= 0.94196 + Log mole fraction of water= -2.59688E-02 + + Activity coefficient of water= 0.99991 + Log activity coefficient of water= -3.89109E-05 + + Osmotic coefficient= 0.97185 + Stoichiometric osmotic coefficient= 0.87035 + + Sum of molalities= 3.4204 + Sum of stoichiometric molalities= 3.8193 + + Ionic strength (I)= 1.6126 molal + Stoichiometric ionic strength= 2.0406 molal + + Ionic asymmetry (J)= -9.36206E-02 molal + Stoichiometric ionic asymmetry= -0.10253 molal + + Solvent mass= 1000.0 g + Solutes (TDS) mass= 113.66 g + Aqueous solution mass= 1113.7 g + + Aqueous solution volume= 1.0399 L + + Solvent fraction= 0.89794 kg.H2O/kg.sol + Solute fraction= 0.10206 kg.tds/kg.sol + + Total dissolved solutes (TDS)= 1.02060E+05 mg/kg.sol + TDS= 1.09296E+05 mg/L + TDS= 109.30 g/L + + Solution density= 1.0709 g/mL + Solution density= 1070.9 g/L + + Molarity/molality= 0.96161 kg.H2O/L + Molality/molarity= 1.0399 L/kg.H2O + + + --- The pH, Eh, pe-, and Ah on various pH scales --- + + pH Eh, volts pe- Ah, kcal + + B-dot pH scale 3.2511 1.0375 1.7538E+01 23.9270 + NBS pH scale 3.2497 1.0376 1.7540E+01 23.9289 + Mesmer pH (pmH) scale 3.1813 1.0416 1.7608E+01 24.0222 + + + pcH= 3.1983 + pHCl= 3.1970 + + + The single ion activities and activity coefficients listed below + are consistent with the B-dot pH scale. + + + --- HCO3-CO3-OH Total Alkalinity --- + + 6.58672E-04 eq/kg.H2O + 6.33385E-04 eq/L + 29.572 mg/kg.sol CaCO3 + 36.055 mg/kg.sol HCO3- + 31.669 mg/L CaCO3 + 38.611 mg/L HCO3- + + + --- Extended Total Alkalinity --- + + 6.58672E-04 eq/kg.H2O + 6.33385E-04 eq/L + 29.572 mg/kg.sol CaCO3 + 36.055 mg/kg.sol HCO3- + 31.669 mg/L CaCO3 + 38.611 mg/L HCO3- + + + --- Electrical Balance Totals --- + + eq/kg.H2O + + Sigma(mz) cations= 1.1737406117E+00 + Sigma(mz) anions= -1.9275406117E+00 + Total charge= 3.1012812234E+00 + Mean charge= 1.5506406117E+00 + Charge imbalance= -7.5380000000E-01 + + + The electrical imbalance is: + + -24.3061 per cent of the total charge + -48.6122 per cent of the mean charge + + + + --- Distribution of Aqueous Solute Species --- + + Species Molality Log Molality Log Gamma Log Activity + + Cl- 1.8836E+00 0.2750 -0.2208 0.0542 + Na+ 1.0766E+00 0.0321 -0.1760 -0.1439 + CO2(aq) 3.7534E-01 -0.4256 0.1555 -0.2701 + Ca++ 3.2573E-02 -1.4871 -0.6717 -2.1589 + SO4-- 1.4996E-02 -1.8240 -0.9023 -2.7264 + Mg++ 1.4435E-02 -1.8406 -0.5298 -2.3704 + NaSO4- 1.3357E-02 -1.8743 -0.1760 -2.0503 + CaCl+ 2.3750E-03 -2.6243 -0.1760 -2.8003 + MgSO4(aq) 2.0650E-03 -2.6851 0.0000 -2.6851 + CaCl2(aq) 2.0222E-03 -2.6942 0.0000 -2.6942 + CaSO4(aq) 1.6821E-03 -2.7741 0.0000 -2.7741 + H+ 6.5867E-04 -3.1813 -0.0698 -3.2511 + HCO3- 6.1144E-04 -3.2136 -0.1760 -3.3896 + CaHCO3+ 4.7225E-05 -4.3258 -0.1760 -4.5018 + CaCO3(aq) 5.0225E-10 -9.2991 0.0000 -9.2991 + CO3-- 2.3166E-10 -9.6352 -0.8321 -10.4673 + OH- 2.6702E-11 -10.5735 -0.1965 -10.7700 + CaOH+ 2.4674E-12 -11.6078 -0.1760 -11.7838 + NaOH(aq) 1.9338E-12 -11.7136 0.0000 -11.7136 + HClO(aq) 6.6317E-13 -12.1784 0.0000 -12.1784 + ClO- 4.7813E-17 -16.3205 -0.1760 -16.4964 + ClO4- 5.5586E-22 -21.2550 -0.1965 -21.4515 + ClO3- 4.3890E-22 -21.3576 -0.1965 -21.5541 + HSO5- 2.9027E-25 -24.5372 -0.1760 -24.7132 + ClO2- 1.6744E-26 -25.7762 -0.1760 -25.9521 + HClO2(aq) 9.2581E-27 -26.0335 0.0000 -26.0335 + HO2- 4.4670E-27 -26.3500 -0.1760 -26.5260 + Mg4(OH)4++++ 5.5071E-34 -33.2591 -3.0721 -36.3312 + S2O8-- 1.0574E-35 -34.9758 -0.9023 -35.8781 + HSO3- 1.6932E-44 -43.7713 -0.1760 -43.9473 + Formic_acid(aq) 5.7007E-45 -44.2441 0.0000 -44.2441 + Formate 2.8221E-45 -44.5494 -0.1965 -44.7459 + Na(For)(aq) 1.4456E-45 -44.8400 0.0000 -44.8400 + H2SO3(aq) 6.4472E-46 -45.1906 0.0000 -45.1906 + Ca(For)+ 5.0266E-46 -45.2987 -0.1760 -45.4747 + SO2(aq) 4.8728E-46 -45.3122 0.0000 -45.3122 + Mg(For)+ 3.0883E-46 -45.5103 -0.1760 -45.6863 + CO(aq) 1.3619E-47 -46.8659 0.0000 -46.8659 + SO3-- 8.5230E-48 -47.0694 -0.8321 -47.9016 + H-Oxalate 2.5864E-52 -51.5873 -0.1760 -51.7633 + Oxalate 1.3601E-52 -51.8664 -0.9023 -52.7688 + Oxalic_acid(aq) 1.8025E-54 -53.7441 0.0000 -53.7441 + S2O6-- 1.0059E-61 -60.9975 -0.9023 -61.8998 + Ca(For)2(aq) 4.4612E-90 -89.3506 0.0000 -89.3506 + Mg(For)2(aq) 2.7409E-90 -89.5621 0.0000 -89.5621 + Na(For)2- 2.0417E-90 -89.6900 -0.1760 -89.8660 + Formaldehyde(aq) 4.8426E-91 -90.3149 0.0000 -90.3149 + S2O5-- 1.6453E-92 -91.7838 -0.9023 -92.6861 + Methanol(aq) 5.9707-121 -120.2240 0.0000 -120.2240 + S2O4-- 5.4147-126 -125.2664 -0.7715 -126.0379 + Glycolic_acid(aq) 5.1899-127 -126.2848 0.0000 -126.2848 + Glycolate 2.0356-127 -126.6913 -0.1760 -126.8673 + Na(Glyc)(aq) 1.0929-127 -126.9614 0.0000 -126.9614 + Ca(Glyc)+ 6.3067-128 -127.2002 -0.1760 -127.3762 + Mg(Glyc)+ 1.8533-128 -127.7320 -0.1760 -127.9080 + H2S(aq) 1.7329-135 -134.7612 0.0000 -134.7612 + HS- 4.9971-139 -138.3013 -0.1965 -138.4978 + S2O3-- 1.7004-139 -138.7695 -0.9023 -139.6718 + HS2O3- 1.8496-142 -141.7329 -0.1760 -141.9089 + Methane(aq) 9.7425-146 -145.0113 0.0000 -145.0113 + S-- 3.8878-148 -147.4103 -0.7715 -148.1818 + Acetic_acid(aq) 3.3332-150 -149.4771 0.0000 -149.4771 + Acetate 1.4971-151 -150.8248 -0.1584 -150.9832 + NaCH3COO(aq) 5.8813-152 -151.2305 0.0000 -151.2305 + MgCH3COO+ 1.2632-152 -151.8985 -0.1760 -152.0745 + CaCH3COO+ 9.2216-153 -152.0352 -0.1760 -152.2112 + H-Malonate 2.1524-158 -157.6671 -0.1760 -157.8431 + Malonic_acid(aq) 5.7174-159 -158.2428 0.0000 -158.2428 + Malonate 4.1209-160 -159.3850 -0.9023 -160.2873 + S3O6-- 2.9009-161 -160.5375 -0.9023 -161.4398 + Acetaldehyde(aq) 3.9524-195 -194.4031 0.0000 -194.4031 + Ethyne(aq) 4.0352-216 -215.3941 0.0000 -215.3941 + Ethanol(aq) 1.7614-229 -228.7541 0.0000 -228.7541 + Ethylene(aq) 6.3997-234 -233.1938 0.0000 -233.1938 + Lactic_acid(aq) 1.8749-235 -234.7270 0.0000 -234.7270 + Lactate 6.8741-236 -235.1628 -0.1760 -235.3388 + Na(Lac)(aq) 3.6907-236 -235.4329 0.0000 -235.4329 + Ca(Lac)+ 1.2535-236 -235.9019 -0.1760 -236.0779 + Mg(Lac)+ 6.8657-237 -236.1633 -0.1760 -236.3393 + S4O6-- 6.7407-245 -244.1713 -0.9023 -245.0736 + S2-- 5.6344-245 -244.2492 -0.9023 -245.1515 + Ca(Glyc)2(aq) 9.9244-254 -253.0033 0.0000 -253.0033 + Na(Glyc)2- 1.8074-254 -253.7429 -0.1760 -253.9189 + Mg(Glyc)2(aq) 1.5670-254 -253.8049 0.0000 -253.8049 + Ethane(aq) 2.1535-258 -257.6668 0.0000 -257.6668 + Propanoic_acid(aq) 1.2422-260 -259.9058 0.0000 -259.9058 + Propanoate 4.2866-262 -261.3679 -0.1760 -261.5439 + Na(Prop)(aq) 2.2636-262 -261.6452 0.0000 -261.6452 + Ca(Prop)+ 1.4000-263 -262.8539 -0.1760 -263.0299 + Mg(Prop)+ 9.4229-264 -263.0258 -0.1760 -263.2018 + Succinic_acid(aq) 1.0798-266 -265.9667 0.0000 -265.9667 + H-Succinate 1.7908-267 -266.7469 -0.1760 -266.9229 + Succinate 3.9904-269 -268.3990 -0.9023 -269.3013 + Acetone(aq) 6.5387-301 -300.1845 0.0000 -300.1845 + Ca(CH3COO)2(aq) 1.0179-302 -301.9923 0.0000 -301.9923 + Mg(CH3COO)2(aq) 5.0647-303 -302.2954 0.0000 -302.2954 + Na(CH3COO)2- 3.8121-303 -302.4188 -0.1760 -302.5948 + Propanal(aq) 3.8551-305 -304.4140 0.0000 -304.4140 + 1-Propyne(aq) 1.1858-322 -321.9232 0.0000 -321.9232 + 1-Propanol(aq) 0.0000E+00 -339.2634 0.0000 -339.2634 + S3-- 0.0000E+00 -341.2970 -0.9023 -342.1993 + 1-Propene(aq) 0.0000E+00 -341.5335 0.0000 -341.5335 + 2-Hydroxybutanoic(aq) 0.0000E+00 -345.6981 0.0000 -345.6981 + 2-Hydroxybutanoate 0.0000E+00 -346.0827 -0.1760 -346.2586 + S5O6-- 0.0000E+00 -356.6856 -0.9023 -357.5879 + Propane(aq) 0.0000E+00 -368.5449 0.0000 -368.5449 + Butanoic_acid(aq) 0.0000E+00 -371.0162 0.0000 -371.0162 + Butanoate 0.0000E+00 -372.3976 -0.1760 -372.5735 + Na(But)(aq) 0.0000E+00 -372.6970 0.0000 -372.6970 + Ca(But)+ 0.0000E+00 -374.0455 -0.1760 -374.2215 + Mg(But)+ 0.0000E+00 -374.2373 -0.1760 -374.4133 + Glutaric_acid(aq) 0.0000E+00 -376.1827 0.0000 -376.1827 + H-Glutarate 0.0000E+00 -377.0950 -0.1760 -377.2710 + Glutarate 0.0000E+00 -378.5344 -0.9023 -379.4368 + Ethylacetate(aq) 0.0000E+00 -379.7463 0.0000 -379.7463 + 2-Butanone(aq) 0.0000E+00 -410.9503 0.0000 -410.9503 + Butanal(aq) 0.0000E+00 -416.8218 0.0000 -416.8218 + 1-Butyne(aq) 0.0000E+00 -432.9677 0.0000 -432.9677 + S4-- 0.0000E+00 -438.5648 -0.9023 -439.4671 + 1-Butanol(aq) 0.0000E+00 -450.9822 0.0000 -450.9822 + 1-Butene(aq) 0.0000E+00 -452.7611 0.0000 -452.7611 + 2-Hydroxypentanoic(aq) 0.0000E+00 -456.6693 0.0000 -456.6693 + 2-Hydroxypentanoate 0.0000E+00 -456.8338 -0.1760 -457.0098 + Ca(Lac)2(aq) 0.0000E+00 -470.3567 0.0000 -470.3567 + Mg(Lac)2(aq) 0.0000E+00 -470.6578 0.0000 -470.6578 + Na(Lac)2- 0.0000E+00 -470.6756 -0.1760 -470.8516 + n-Butane(aq) 0.0000E+00 -479.4785 0.0000 -479.4785 + Pentanoic_acid(aq) 0.0000E+00 -481.9287 0.0000 -481.9287 + Pentanoate 0.0000E+00 -483.3467 -0.1760 -483.5227 + Na(Pent)(aq) 0.0000E+00 -483.6387 0.0000 -483.6387 + Ca(Pent)+ 0.0000E+00 -485.2278 -0.1760 -485.4038 + Mg(Pent)+ 0.0000E+00 -485.4291 -0.1760 -485.6050 + Adipic_acid(aq) 0.0000E+00 -488.5758 0.0000 -488.5758 + H-Adipate 0.0000E+00 -489.5614 -0.1760 -489.7374 + Adipate 0.0000E+00 -490.9935 -0.9023 -491.8958 + 2-Pentanone(aq) 0.0000E+00 -522.1340 0.0000 -522.1340 + Phenol(aq) 0.0000E+00 -522.8502 0.0000 -522.8502 + Na(Prop)2- 0.0000E+00 -523.2799 -0.1760 -523.4559 + Ca(Prop)2(aq) 0.0000E+00 -524.3215 0.0000 -524.3215 + Mg(Prop)2(aq) 0.0000E+00 -524.4524 0.0000 -524.4524 + Pentanal(aq) 0.0000E+00 -527.5363 0.0000 -527.5363 + S5-- 0.0000E+00 -536.0524 -0.9023 -536.9547 + 1-Pentyne(aq) 0.0000E+00 -543.9973 0.0000 -543.9973 + Benzene(aq) 0.0000E+00 -555.5313 0.0000 -555.5313 + Benzoic_acid(aq) 0.0000E+00 -558.8214 0.0000 -558.8214 + Benzoate 0.0000E+00 -559.6521 -0.1183 -559.7704 + 1-Pentanol(aq) 0.0000E+00 -560.7219 0.0000 -560.7219 + 1-Pentene(aq) 0.0000E+00 -563.8128 0.0000 -563.8128 + H(o-Phthalate)- 0.0000E+00 -565.2573 -0.1760 -565.4333 + o-Phthalic_acid(aq) 0.0000E+00 -565.7344 0.0000 -565.7344 + o-Phthalate 0.0000E+00 -566.6878 -0.9023 -567.5902 + Na(o-Phthalate)- 0.0000E+00 -566.8581 -0.1760 -567.0341 + Ca(o-Phthalate)(aq) 0.0000E+00 -567.3290 0.0000 -567.3290 + 2-Hydroxyhexanoic(aq) 0.0000E+00 -567.6403 0.0000 -567.6403 + 2-Hydroxyhexanoate 0.0000E+00 -567.9515 -0.1760 -568.1275 + n-Pentane(aq) 0.0000E+00 -590.4819 0.0000 -590.4819 + Hexanoic_acid(aq) 0.0000E+00 -592.9510 0.0000 -592.9510 + Hexanoate 0.0000E+00 -594.3837 -0.1760 -594.5597 + Pimelic_acid(aq) 0.0000E+00 -598.3448 0.0000 -598.3448 + H-Pimelate 0.0000E+00 -599.4037 -0.1760 -599.5797 + Pimelate 0.0000E+00 -600.8505 -0.9023 -601.7528 + 2-Hexanone(aq) 0.0000E+00 -633.0025 0.0000 -633.0025 + Hexanal(aq) 0.0000E+00 -638.5953 0.0000 -638.5953 + 1-Hexyne(aq) 0.0000E+00 -655.1224 0.0000 -655.1224 + Toluene(aq) 0.0000E+00 -663.7243 0.0000 -663.7243 + p-Toluic_acid(aq) 0.0000E+00 -666.5966 0.0000 -666.5966 + m-Toluic_acid(aq) 0.0000E+00 -666.9484 0.0000 -666.9484 + p-Toluate 0.0000E+00 -667.5382 -0.1760 -667.7142 + m-Toluate 0.0000E+00 -667.7801 -0.1760 -667.9561 + o-Toluic_acid(aq) 0.0000E+00 -669.2867 0.0000 -669.2867 + o-Toluate 0.0000E+00 -669.7665 -0.1760 -669.9425 + 1-Hexanol(aq) 0.0000E+00 -672.3746 0.0000 -672.3746 + 1-Hexene(aq) 0.0000E+00 -674.6739 0.0000 -674.6739 + 2-Hydroxyheptanoic(aq) 0.0000E+00 -678.6114 0.0000 -678.6114 + 2-Hydroxyheptanoate 0.0000E+00 -678.9226 -0.1760 -679.0986 + n-Hexane(aq) 0.0000E+00 -701.6288 0.0000 -701.6288 + Heptanoic_acid(aq) 0.0000E+00 -703.8268 0.0000 -703.8268 + Heptanoate 0.0000E+00 -705.2925 -0.1760 -705.4685 + Suberic_acid(aq) 0.0000E+00 -710.6647 0.0000 -710.6647 + H-Suberate 0.0000E+00 -711.7455 -0.1760 -711.9215 + Suberate 0.0000E+00 -713.1703 -0.9023 -714.0726 + 2-Heptanone(aq) 0.0000E+00 -743.9736 0.0000 -743.9736 + Na(But)2- 0.0000E+00 -745.3936 -0.1760 -745.5696 + Ca(But)2(aq) 0.0000E+00 -746.6845 0.0000 -746.6845 + Mg(But)2(aq) 0.0000E+00 -746.8659 0.0000 -746.8659 + Heptanal(aq) 0.0000E+00 -750.5266 0.0000 -750.5266 + 1-Heptyne(aq) 0.0000E+00 -766.2841 0.0000 -766.2841 + Ethylbenzene(aq) 0.0000E+00 -774.7907 0.0000 -774.7907 + 1-Heptanol(aq) 0.0000E+00 -784.4012 0.0000 -784.4012 + 1-Heptene(aq) 0.0000E+00 -785.6670 0.0000 -785.6670 + 2-Hydroxyoctanoic(aq) 0.0000E+00 -789.5825 0.0000 -789.5825 + 2-Hydroxyoctanoate 0.0000E+00 -789.8936 -0.1760 -790.0696 + n-Heptane(aq) 0.0000E+00 -812.6000 0.0000 -812.6000 + Octanoic_acid(aq) 0.0000E+00 -814.5780 0.0000 -814.5780 + Octanoate 0.0000E+00 -816.0473 -0.1760 -816.2233 + Azelaic_acid(aq) 0.0000E+00 -823.6735 0.0000 -823.6735 + H-Azelate 0.0000E+00 -824.7690 -0.1760 -824.9450 + Azelate 0.0000E+00 -826.1864 -0.9023 -827.0888 + 2-Octanone(aq) 0.0000E+00 -854.9446 0.0000 -854.9446 + Octanal(aq) 0.0000E+00 -860.8601 0.0000 -860.8601 + 1-Octyne(aq) 0.0000E+00 -877.3139 0.0000 -877.3139 + n-Propylbenzene(aq) 0.0000E+00 -885.5272 0.0000 -885.5272 + 1-Octanol(aq) 0.0000E+00 -895.1524 0.0000 -895.1524 + 1-Octene(aq) 0.0000E+00 -896.7994 0.0000 -896.7994 + 2-Hydroxynonanoic(aq) 0.0000E+00 -900.5389 0.0000 -900.5389 + 2-Hydroxynonanoate 0.0000E+00 -900.8501 -0.1760 -901.0261 + n-Octane(aq) 0.0000E+00 -923.6150 0.0000 -923.6150 + Nonanoic_acid(aq) 0.0000E+00 -925.6810 0.0000 -925.6810 + Nonanoate 0.0000E+00 -926.9818 -0.1760 -927.1578 + Sebacic_acid(aq) 0.0000E+00 -934.9158 0.0000 -934.9158 + H-Sebacate 0.0000E+00 -936.0333 -0.1760 -936.2093 + Sebacate 0.0000E+00 -937.4801 -0.9023 -938.3824 + Na(Pent)2- 0.0000E+00 -967.2875 -0.1760 -967.4635 + Ca(Pent)2(aq) 0.0000E+00 -969.0181 0.0000 -969.0181 + Mg(Pent)2(aq) 0.0000E+00 -969.2099 0.0000 -969.2099 + Nonanal(aq) 0.0000E+00 -971.9484 0.0000 -971.9484 + n-Butylbenzene(aq) 0.0000E+00 -996.4176 0.0000 -996.4176 + 2-Hydroxydecanoic(aq) 0.0000E+00 -1011.5027 0.0000 -1011.5027 + 2-Hydroxydecanoate 0.0000E+00 -1011.8139 -0.1760 -1011.9899 + Decanoic_acid(aq) 0.0000E+00 -1036.6521 0.0000 -1036.6521 + Decanoate 0.0000E+00 -1038.1435 -0.1760 -1038.3195 + Decanal(aq) 0.0000E+00 -1082.5164 0.0000 -1082.5164 + n-Pentylbenzene(aq) 0.0000E+00 -1107.4254 0.0000 -1107.4254 + Undecanoic_acid(aq) 0.0000E+00 -1147.6159 0.0000 -1147.6159 + Undecanoate 0.0000E+00 -1149.1145 -0.1760 -1149.2905 + n-Hexylbenzene(aq) 0.0000E+00 -1218.4917 0.0000 -1218.4917 + Dodecanoic_acid(aq) 0.0000E+00 -1258.5869 0.0000 -1258.5869 + Dodecanoate 0.0000E+00 -1260.0783 -0.1760 -1260.2543 + n-Heptylbenzene(aq) 0.0000E+00 -1329.6094 0.0000 -1329.6094 + n-Octylbenzene(aq) 0.0000E+00 -1440.5805 0.0000 -1440.5805 + H2SO4(aq) 0.0000E+00 -99999.0000 0.0000 -99999.0000 + HCl(aq) 0.0000E+00 -99999.0000 0.0000 -99999.0000 + HSO4- 0.0000E+00 -99999.0000 -0.1760 -99999.0000 + MgCO3(aq) 0.0000E+00 -99999.0000 0.0000 -99999.0000 + MgCl+ 0.0000E+00 -99999.0000 -0.1760 -99999.0000 + MgHCO3+ 0.0000E+00 -99999.0000 -0.1760 -99999.0000 + NaCO3- 0.0000E+00 -99999.0000 -0.1760 -99999.0000 + NaCl(aq) 0.0000E+00 -99999.0000 0.0000 -99999.0000 + NaHCO3(aq) 0.0000E+00 -99999.0000 0.0000 -99999.0000 + O2(g) 0.0000E+00 -99999.0000 0.0000 0.0000 + + + + --- Major Species by Contribution to Aqueous Mass Balances --- + + + Species Accounting for 99% or More of Aqueous Ca++ + + Species Factor Molality Per Cent + + Ca++ 1.00 3.2573E-02 84.17 + CaCl+ 1.00 2.3750E-03 6.14 + CaCl2(aq) 1.00 2.0222E-03 5.23 + CaSO4(aq) 1.00 1.6821E-03 4.35 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Subtotal 3.8653E-02 99.88 + + + Species Accounting for 99% or More of Aqueous Cl- + + Species Factor Molality Per Cent + + Cl- 1.00 1.8836E+00 99.66 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Subtotal 1.8836E+00 99.66 + + + Species Accounting for 99% or More of Aqueous HCO3- + + Species Factor Molality Per Cent + + CO2(aq) 1.00 3.7534E-01 99.82 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Subtotal 3.7534E-01 99.82 + + + Species Accounting for 99% or More of Aqueous Mg++ + + Species Factor Molality Per Cent + + Mg++ 1.00 1.4435E-02 87.49 + MgSO4(aq) 1.00 2.0650E-03 12.51 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Subtotal 1.6500E-02 100.00 + + + Species Accounting for 99% or More of Aqueous Na+ + + Species Factor Molality Per Cent + + Na+ 1.00 1.0766E+00 98.77 + NaSO4- 1.00 1.3357E-02 1.23 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Subtotal 1.0900E+00 100.00 + + + Species Accounting for 99% or More of Aqueous SO4-- + + Species Factor Molality Per Cent + + SO4-- 1.00 1.4996E-02 46.72 + NaSO4- 1.00 1.3357E-02 41.61 + MgSO4(aq) 1.00 2.0650E-03 6.43 + CaSO4(aq) 1.00 1.6821E-03 5.24 + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + Subtotal 3.2100E-02 100.00 + + + + --- Aqueous Redox Reactions --- + + Couple Eh, volts pe- log fO2 Ah, kcal + + DEFAULT 1.037 1.7538E+01 0.000 23.927 + + Couples required to satisfy the default redox constraint are not listed. + + + + --- Saturation States of Aqueous Reactions Not Fixed at Equilibrium --- + + Reaction Log Q/K Affinity, kcal + + None + + + + --- Saturation States of Pure Solids --- + + Phase Log Q/K Affinity, kcal + + Anhydrite -0.57884 -0.78970 + Antarcticite -6.29991 -8.59488 + Aragonite -4.29048 -5.85344 + Bassanite -1.23674 -1.68727 + Bischofite -6.81046 -9.29142 + Bloedite -5.73732 -7.82734 + CaSO4:0.5H2O(beta) -1.40484 -1.91661 + Calcite -4.14608 -5.65644 + Dolomite -7.31981 -9.98631 + Dolomite-ord -7.31981 -9.98631 + Epsomite -3.31654 -4.52471 + Glauberite -2.43044 -3.31581 + Gypsum -0.45496 -0.62069 + Halite -1.67526 -2.28554 + Hexahydrite -3.52603 -4.81052 + Ice -0.16471 -0.22471 + Kieserite -4.85580 -6.62469 + Magnesite -4.80253 -6.55202 + Mirabilite -2.13448 -2.91203 + Monohydrocalcite -5.00579 -6.82933 + Na4Ca(SO4)3:2H2O -5.07185 -6.91945 + Nahcolite -3.42176 -4.66825 + Pentahydrite -3.83963 -5.23835 + Starkeyite -4.20092 -5.73125 + Thenardite -2.70510 -3.69053 + + Phases with affinities less than -10 kcal are not listed. + + + + --- Saturation States of Pure Liquids --- + + Phase Log Q/K Affinity, kcal + + H2O -0.02601 -0.03548 + + Phases with affinities less than -10 kcal are not listed. + + + --- Summary of Saturated and Supersaturated Phases --- + + There are no saturated phases. + There are no supersaturated phases. + + + --- Fugacities --- + + Gas Log Fugacity Fugacity + + CO2(g) 1.19884 1.58066E+01 + O2(g) 0.00000 1.00000E+00 + H2O(g) -1.61141 2.44677E-02 + HCl(g) -9.50248 3.14428E-10 + Chlorine -10.81755 1.52213E-11 + H2(g) -41.57851 2.63932E-42 + CO(g) -43.85906 1.38337E-44 + SO2(g) -45.48222 3.29443E-46 + Na(g) -77.04519 9.01178E-78 + H2S(g) -133.77303 1.68645-134 + Mg(g) -136.69447 2.02084-137 + CH4(g) -142.16113 6.90036-143 + Ca(g) -159.31132 4.88293-160 + C(g) -185.48876 3.24517-186 + S2(g) -210.04079 9.10353-211 + C2H4(g) -230.87024 1.34821-231 + + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + The pickup file has been written. + + No further input found. + + + Start time = 18:10:48 11Aug2026 + End time = 18:10:48 11Aug2026 + + Run time = 0.781E-02 seconds + + Normal exit diff --git a/src/reactions/geochemistry/unitTests/eq36Database/cmpHPCReact.d0 b/src/reactions/geochemistry/unitTests/eq36Database/cmpHPCReact.d0 new file mode 100644 index 0000000..d4ae023 --- /dev/null +++ b/src/reactions/geochemistry/unitTests/eq36Database/cmpHPCReact.d0 @@ -0,0 +1,85799 @@ +data0.com.V8.R6 +CII: GEMBOCHS.V2-EQ8-data0.com.V8.R6 +THERMODYNAMIC DATABASE +generated by GEMBOCHS.V2-Jewel.src.R5 03-dec-1996 14:19:25 +Output package: eq3 +Data set: com ++-------------------------------------------------------------------- +Miscellaneous parameters ++-------------------------------------------------------------------- +Temperature limits (degC) + 0.0000 300.0000 +temperatures + 0.0100 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +pressures + 1.0132 1.0132 1.0132 1.0132 + 4.7572 15.5365 39.7365 85.8378 +debye huckel a (adh) + 0.4939 0.5084960 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +debye huckel b (bdh) + 0.3253 0.3281557 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +bdot + 0.0394 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 +cco2 (coefficients for the Drummond (1981) polynomial) + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 +log k for eh reaction + -91.0448 -83.1049 -74.0534 -65.8641 + -57.8929 -51.6848 -46.7256 -42.6828 ++-------------------------------------------------------------------- +bdot parameters ++-------------------------------------------------------------------- +* species name azer0 neutral ion type +(UO2)3(CO3)6(6-) 4.0000 0 +Am(CO3)5(6-) 4.0000 0 +Np(CO3)5(6-) 4.0000 0 +Np(HPO4)5(6-) 4.0000 0 +U(CO3)5(6-) 4.0000 0 +NpO2(CO3)3(5-) 4.0000 0 +UO2(CO3)3(5-) 4.0000 0 +H4(H2SiO4)4---- 4.0000 0 +Np(HPO4)4---- 4.0000 0 +NpO2(CO3)3---- 4.0000 0 +P2O7---- 4.0000 0 +Pu(HPO4)4---- 4.0000 0 +Th(SO4)4---- 4.0000 0 +U(CO3)4---- 4.0000 0 +UO2(CO3)3---- 4.0000 0 +Ag(CO3)2--- 4.0000 0 +AgCl4--- 4.0000 0 +Am(CO3)3--- 4.0000 0 +AsO4--- 4.0000 0 +Ce(PO4)2--- 4.0000 0 +CrO4--- 4.0000 0 +Dy(PO4)2--- 4.0000 0 +Er(PO4)2--- 4.0000 0 +Eu(CO3)3--- 4.0000 0 +Eu(PO4)2--- 4.0000 0 +Gd(PO4)2--- 4.0000 0 +HP2O7--- 4.0000 0 +Ho(PO4)2--- 4.0000 0 +KP2O7--- 4.0000 0 +La(PO4)2--- 4.0000 0 +Lu(PO4)2--- 4.0000 0 +NaP2O7--- 4.0000 0 +Nd(PO4)2--- 4.0000 0 +NpO2(CO3)2--- 4.0000 0 +PO4--- 4.0000 0 +Pm(PO4)2--- 4.0000 0 +Pr(PO4)2--- 4.0000 0 +RuCl6--- 4.0000 0 +Sm(PO4)2--- 4.0000 0 +Tb(PO4)2--- 4.0000 0 +TcO4--- 4.0000 0 +Tm(PO4)2--- 4.0000 0 +VO2(HPO4)2--- 4.0000 0 +VO4--- 4.0000 0 +Y(PO4)2--- 4.0000 0 +Yb(PO4)2--- 4.0000 0 +(UO2)11(CO3)6(OH)12-- 4.0000 0 +Adipate 4.0000 0 +AgCl3-- 4.0000 0 +AsO2OH-- 4.0000 0 +AsO3F-- 4.0000 0 +Azelate 4.0000 0 +BeO2-- 4.0000 0 +CO3-- 4.5000 0 +CaP2O7-- 4.0000 0 +Cd(CH3COO)4-- 4.0000 0 +Cd(CN)4-- 4.0000 0 +Cd(CO3)2-- 4.0000 0 +Cd(For)4-- 4.0000 0 +Cd(N3)4-- 4.0000 0 +Cd(OH)4-- 4.0000 0 +CdI4-- 4.0000 0 +CdP2O7-- 4.0000 0 +Co(OH)4-- 4.0000 0 +Cr2O7-- 4.0000 0 +CrO4-- 4.0000 0 +Cu(CO3)2-- 4.0000 0 +CuCO3(OH)2-- 4.0000 0 +CuCl3-- 4.0000 0 +CuCl4-- 4.0000 0 +CuO2-- 4.0000 0 +EuCl4-- 4.0000 0 +EuF4-- 4.0000 0 +EuOH(CO3)2-- 4.0000 0 +Fe(OH)4-- 4.0000 0 +FeCl4-- 4.0000 0 +Glutarate 4.0000 0 +H2P2O7-- 4.0000 0 +H2SiO4-- 4.0000 0 +H6(H2SiO4)4-- 4.0000 0 +HAsO4-- 4.0000 0 +HPO4-- 4.0000 0 +HVO4-- 4.0000 0 +Malonate 4.0000 0 +MgP2O7-- 4.0000 0 +Mn(OH)4-- 4.0000 0 +MnO4-- 4.0000 0 +MoO4-- 4.5000 0 +Na2P2O7-- 4.0000 0 +NaHP2O7-- 4.0000 0 +NiP2O7-- 4.0000 0 +Np(HPO4)3-- 4.0000 0 +NpO2(CO3)2-- 4.0000 0 +Oxalate 4.0000 0 +PO3F-- 4.0000 0 +Pb(CO3)2-- 4.0000 0 +PbCl4-- 4.0000 0 +PbI4-- 4.0000 0 +PbP2O7-- 4.0000 0 +PdCl4-- 4.0000 0 +Pimelate 4.0000 0 +Pu(HPO4)3-- 4.0000 0 +PuO2(CO3)2-- 4.0000 0 +PuO2F4-- 4.0000 0 +Ru(OH)2Cl4-- 4.0000 0 +RuCl5-- 4.0000 0 +RuO4-- 4.0000 0 +S-- 5.0000 0 +S2-- 4.0000 0 +S2O3-- 4.0000 0 +S2O4-- 5.0000 0 +S2O5-- 4.0000 0 +S2O6-- 4.0000 0 +S2O8-- 4.0000 0 +S3-- 4.0000 0 +S3O6-- 4.0000 0 +S4-- 4.0000 0 +S4O6-- 4.0000 0 +S5-- 4.0000 0 +S5O6-- 4.0000 0 +SO3-- 4.5000 0 +SO4-- 4.0000 0 +Sb2S4-- 4.0000 0 +Se-- 4.0000 0 +SeO3-- 4.0000 0 +SeO4-- 4.0000 0 +Sebacate 4.0000 0 +SiF6-- 4.0000 0 +SrP2O7-- 4.0000 0 +Suberate 4.0000 0 +Succinate 4.0000 0 +TcO4-- 4.0000 0 +Th(HPO4)3-- 4.0000 0 +Th(SO4)3-- 4.0000 0 +UF6-- 4.0000 0 +UO2(CO3)2-- 4.0000 0 +UO2(N3)4-- 4.0000 0 +UO2(OH)4-- 4.0000 0 +UO2(SO3)2-- 4.0000 0 +UO2(SO4)2-- 4.0000 0 +UO2F4-- 4.0000 0 +VO3OH-- 4.0000 0 +WO4-- 5.0000 0 +Zn(CN)4-- 4.0000 0 +Zn(For)4-- 4.0000 0 +Zn(OH)4-- 4.0000 0 +Zn(SCN)4-- 4.0000 0 +ZnCl4-- 4.0000 0 +ZnI4-- 4.0000 0 +Zr(SO4)3-- 4.0000 0 +ZrF6-- 4.0000 0 +o-Phthalate 4.0000 0 +(UO2)2CO3(OH)3- 4.0000 0 +(UO2)3(OH)7- 4.0000 0 +2-Hydroxybutanoate 4.0000 0 +2-Hydroxydecanoate 4.0000 0 +2-Hydroxyheptanoate 4.0000 0 +2-Hydroxyhexanoate 4.0000 0 +2-Hydroxynonanoate 4.0000 0 +2-Hydroxyoctanoate 4.0000 0 +2-Hydroxypentanoate 4.0000 0 +Acetate 4.5000 0 +Ag(CH3COO)2- 4.0000 0 +AgCO3- 4.0000 0 +AgCl2- 4.0000 0 +Al(SO4)2- 4.0000 0 +AlF4- 4.0000 0 +AlO2- 4.0000 0 +Am(CO3)2- 4.0000 0 +Am(SO4)2- 4.0000 0 +AsO2- 4.0000 0 +Au(CH3COO)2- 4.0000 0 +B2O(OH)5- 4.0000 0 +BF2(OH)2- 4.0000 0 +BF3OH- 4.0000 0 +BF4- 4.0000 0 +BH4- 4.0000 0 +BO2- 4.0000 0 +Benzoate 6.0000 0 +Br- 3.0000 0 +Br3- 4.0000 0 +BrO- 4.0000 0 +BrO3- 3.5000 0 +BrO4- 4.0000 0 +Butanoate 4.0000 0 +CN- 3.0000 0 +CaPO4- 4.0000 0 +Cd(CH3COO)3- 4.0000 0 +Cd(CN)3- 4.0000 0 +Cd(For)3- 4.0000 0 +Cd(N3)3- 4.0000 0 +Cd(OH)3- 4.0000 0 +Cd(SCN)3- 4.0000 0 +CdBr3- 4.0000 0 +CdCl3- 4.0000 0 +CdI3- 4.0000 0 +Ce(CO3)2- 4.0000 0 +Ce(HPO4)2- 4.0000 0 +CeCl4- 4.0000 0 +CeF4- 4.0000 0 +CeO2- 4.0000 0 +Cl- 3.0000 0 +ClO- 4.0000 0 +ClO2- 4.0000 0 +ClO3- 3.5000 0 +ClO4- 3.5000 0 +Co(CH3COO)3- 4.0000 0 +Cr(OH)4- 4.0000 0 +CrO3Cl- 4.0000 0 +Cs(CH3COO)2- 4.0000 0 +Cu(CH3COO)2- 4.0000 0 +Cu(CH3COO)3- 4.0000 0 +CuCl2- 4.0000 0 +CuPO4- 4.0000 0 +Decanoate 4.0000 0 +Dodecanoate 4.0000 0 +Dy(CO3)2- 4.0000 0 +Dy(HPO4)2- 4.0000 0 +Dy(OH)4- 4.0000 0 +Dy(SO4)2- 4.0000 0 +DyCl4- 4.0000 0 +DyF4- 4.0000 0 +DyO2- 4.0000 0 +Er(CO3)2- 4.0000 0 +Er(HPO4)2- 4.0000 0 +Er(OH)4- 4.0000 0 +Er(SO4)2- 4.0000 0 +ErCl4- 4.0000 0 +ErF4- 4.0000 0 +ErO2- 4.0000 0 +Eu(CO3)2- 4.0000 0 +Eu(HPO4)2- 4.0000 0 +Eu(OH)2CO3- 4.0000 0 +Eu(OH)4- 4.0000 0 +Eu(SO4)2- 4.0000 0 +EuCl3- 4.0000 0 +EuCl4- 4.0000 0 +EuF3- 4.0000 0 +EuF4- 4.0000 0 +EuO2- 4.0000 0 +F- 3.5000 0 +Fe(OH)3- 4.0000 0 +Fe(OH)4- 4.0000 0 +Fe(SO4)2- 4.0000 0 +FeCl4- 4.0000 0 +FePO4- 4.0000 0 +Formate 3.5000 0 +Gd(CO3)2- 4.0000 0 +Gd(HPO4)2- 4.0000 0 +Gd(OH)4- 4.0000 0 +Gd(SO4)2- 4.0000 0 +GdCl4- 4.0000 0 +GdF4- 4.0000 0 +GdO2- 4.0000 0 +Glycolate 4.0000 0 +H(o-Phthalate)- 4.0000 0 +H-Adipate 4.0000 0 +H-Azelate 4.0000 0 +H-Glutarate 4.0000 0 +H-Malonate 4.0000 0 +H-Oxalate 4.0000 0 +H-Pimelate 4.0000 0 +H-Sebacate 4.0000 0 +H-Suberate 4.0000 0 +H-Succinate 4.0000 0 +H2AsO3- 4.0000 0 +H2AsO4- 4.0000 0 +H2PO4- 4.0000 0 +H2VO4- 4.0000 0 +H3P2O7- 4.0000 0 +HAsO3F- 4.0000 0 +HCO3- 4.0000 0 +HCoO2- 4.0000 0 +HCrO4- 4.0000 0 +HF2- 4.0000 0 +HO2- 4.0000 0 +HPO3F- 4.0000 0 +HRuO5- 4.0000 0 +HS- 3.5000 0 +HS2O3- 4.0000 0 +HSO3- 4.0000 0 +HSO4- 4.0000 0 +HSO5- 4.0000 0 +HSb2S4- 4.0000 0 +HSe- 4.0000 0 +HSeO3- 4.0000 0 +HSeO4- 4.0000 0 +HSiO3- 4.0000 0 +HTcO4- 4.0000 0 +Heptanoate 4.0000 0 +Hexanoate 4.0000 0 +Hf(OH)5- 4.0000 0 +Hg(CH3COO)3- 4.0000 0 +Ho(CO3)2- 4.0000 0 +Ho(HPO4)2- 4.0000 0 +Ho(SO4)2- 4.0000 0 +HoCl4- 4.0000 0 +HoF4- 4.0000 0 +HoO2- 4.0000 0 +I- 3.0000 0 +I3- 4.0000 0 +IO- 4.0000 0 +IO3- 4.0000 0 +IO4- 3.5000 0 +K(But)2- 4.0000 0 +K(CH3COO)2- 4.0000 0 +K(For)2- 4.0000 0 +K(Glyc)2- 4.0000 0 +K(Lac)2- 4.0000 0 +K(Pent)2- 4.0000 0 +K(Prop)2- 4.0000 0 +KHPO4- 4.0000 0 +KSO4- 4.0000 0 +La(CO3)2- 4.0000 0 +La(HPO4)2- 4.0000 0 +La(SO4)2- 4.0000 0 +LaCl4- 4.0000 0 +LaF4- 4.0000 0 +LaO2- 4.0000 0 +Lactate 4.0000 0 +Li(CH3COO)2- 4.0000 0 +LiSO4- 4.0000 0 +Lu(CO3)2- 4.0000 0 +Lu(HPO4)2- 4.0000 0 +Lu(SO4)2- 4.0000 0 +LuCl4- 4.0000 0 +LuF4- 4.0000 0 +LuO2- 4.0000 0 +MgPO4- 4.0000 0 +Mn(CH3COO)3- 4.0000 0 +Mn(OH)3- 4.0000 0 +MnCl3- 4.0000 0 +MnO4- 3.5000 0 +MnPO4- 4.0000 0 +N3- 4.0000 0 +NH4(CH3COO)2- 4.0000 0 +NH4SO4- 4.0000 0 +NO2- 3.0000 0 +NO3- 3.0000 0 +Na(But)2- 4.0000 0 +Na(CH3COO)2- 4.0000 0 +Na(For)2- 4.0000 0 +Na(Glyc)2- 4.0000 0 +Na(Lac)2- 4.0000 0 +Na(Pent)2- 4.0000 0 +Na(Prop)2- 4.0000 0 +Na(o-Phthalate)- 4.0000 0 +NaCO3- 4.0000 0 +NaHPO4- 4.0000 0 +NaSO4- 4.0000 0 +Nd(CO3)2- 4.0000 0 +Nd(HPO4)2- 4.0000 0 +Nd(OH)4- 4.0000 0 +Nd(SO4)2- 4.0000 0 +NdCl4- 4.0000 0 +NdF4- 4.0000 0 +NdO2- 4.0000 0 +Ni(CH3COO)3- 4.0000 0 +Ni(OH)3- 4.0000 0 +NiHP2O7- 4.0000 0 +Nonanoate 4.0000 0 +NpO2CO3- 4.0000 0 +NpO2HPO4- 4.0000 0 +NpO2SO4- 4.0000 0 +OH- 3.5000 0 +Octanoate 4.0000 0 +Pb(CH3COO)3- 4.0000 0 +Pb(OH)3- 4.0000 0 +PbBr3- 4.0000 0 +PbCl3- 4.0000 0 +PbI3- 4.0000 0 +PdCl3- 4.0000 0 +Pentanoate 4.0000 0 +Pm(CO3)2- 4.0000 0 +Pm(HPO4)2- 4.0000 0 +Pm(SO4)2- 4.0000 0 +Pr(CO3)2- 4.0000 0 +Pr(HPO4)2- 4.0000 0 +Pr(SO4)2- 4.0000 0 +PrCl4- 4.0000 0 +PrF4- 4.0000 0 +PrO2- 4.0000 0 +Propanoate 4.0000 0 +Pu(SO4)2- 4.0000 0 +PuO2F3- 4.0000 0 +Rb(CH3COO)2- 4.0000 0 +ReO4- 4.0000 0 +Ru(OH)2Cl3- 4.0000 0 +Ru(SO4)2- 4.0000 0 +RuCl4- 4.0000 0 +RuO4- 4.0000 0 +SCN- 3.5000 0 +Sb(OH)4- 4.0000 0 +SbCl4- 4.0000 0 +Sm(CO3)2- 4.0000 0 +Sm(HPO4)2- 4.0000 0 +Sm(OH)4- 4.0000 0 +Sm(SO4)2- 4.0000 0 +SmCl4- 4.0000 0 +SmF4- 4.0000 0 +SmO2- 4.0000 0 +Sn(OH)3- 4.0000 0 +SnCl3- 4.0000 0 +SnF3- 4.0000 0 +Tb(CO3)2- 4.0000 0 +Tb(HPO4)2- 4.0000 0 +Tb(SO4)2- 4.0000 0 +TbCl4- 4.0000 0 +TbF4- 4.0000 0 +TbO2- 4.0000 0 +TcO4- 4.0000 0 +Tl(CH3COO)2- 4.0000 0 +Tm(CO3)2- 4.0000 0 +Tm(HPO4)2- 4.0000 0 +Tm(SO4)2- 4.0000 0 +TmCl4- 4.0000 0 +TmF4- 4.0000 0 +TmO2- 4.0000 0 +UF5- 4.0000 0 +UO2(N3)3- 4.0000 0 +UO2(OH)3- 4.0000 0 +UO2(SCN)3- 4.0000 0 +UO2F3- 4.0000 0 +UO2PO4- 4.0000 0 +Undecanoate 4.0000 0 +VO2(OH)2- 4.0000 0 +VO2F2- 4.0000 0 +VO2HPO4- 4.0000 0 +VO2SO4- 4.0000 0 +Y(CO3)2- 4.0000 0 +Y(HPO4)2- 4.0000 0 +Y(OH)4- 4.0000 0 +Y(SO4)2- 4.0000 0 +Yb(CO3)2- 4.0000 0 +Yb(HPO4)2- 4.0000 0 +Yb(OH)4- 4.0000 0 +Yb(SO4)2- 4.0000 0 +YbCl4- 4.0000 0 +YbF4- 4.0000 0 +YbO2- 4.0000 0 +Zn(CH3COO)3- 4.0000 0 +Zn(For)3- 4.0000 0 +Zn(OH)3- 4.0000 0 +ZnBr3- 4.0000 0 +ZnCl3- 4.0000 0 +ZnI3- 4.0000 0 +ZnPO4- 4.0000 0 +Zr(OH)5- 4.0000 0 +ZrF5- 4.0000 0 +m-Toluate 4.0000 0 +o-Toluate 4.0000 0 +p-Toluate 4.0000 0 +(NH4)2Sb2S4(aq) 3.0000 0 +(TcO(OH)2)2(aq) 3.0000 0 +1-Butanamine(aq) 3.0000 0 +1-Butanol(aq) 3.0000 0 +1-Butene(aq) 3.0000 0 +1-Butyne(aq) 3.0000 0 +1-Heptanamine(aq) 3.0000 0 +1-Heptanol(aq) 3.0000 0 +1-Heptene(aq) 3.0000 0 +1-Heptyne(aq) 3.0000 0 +1-Hexanamine(aq) 3.0000 0 +1-Hexanol(aq) 3.0000 0 +1-Hexene(aq) 3.0000 0 +1-Hexyne(aq) 3.0000 0 +1-Octanamine(aq) 3.0000 0 +1-Octanol(aq) 3.0000 0 +1-Octene(aq) 3.0000 0 +1-Octyne(aq) 3.0000 0 +1-Pentanamine(aq) 3.0000 0 +1-Pentanol(aq) 3.0000 0 +1-Pentene(aq) 3.0000 0 +1-Pentyne(aq) 3.0000 0 +1-Propanamine(aq) 3.0000 0 +1-Propanol(aq) 3.0000 0 +1-Propene(aq) 3.0000 0 +1-Propyne(aq) 3.0000 0 +2-Butanone(aq) 3.0000 0 +2-Heptanone(aq) 3.0000 0 +2-Hexanone(aq) 3.0000 0 +2-Hydroxybutanoic(aq) 3.0000 0 +2-Hydroxydecanoic(aq) 3.0000 0 +2-Hydroxyheptanoic(aq) 3.0000 0 +2-Hydroxyhexanoic(aq) 3.0000 0 +2-Hydroxynonanoic(aq) 3.0000 0 +2-Hydroxyoctanoic(aq) 3.0000 0 +2-Hydroxypentanoic(aq) 3.0000 0 +2-Octanone(aq) 3.0000 0 +2-Pentanone(aq) 3.0000 0 +Acetaldehyde(aq) 3.0000 0 +Acetamide(aq) 3.0000 0 +Acetic_acid(aq) 3.0000 0 +Acetone(aq) 3.0000 0 +Adipic_acid(aq) 3.0000 0 +AgCH3COO(aq) 3.0000 0 +AgCl(aq) 3.0000 0 +AgF(aq) 3.0000 0 +AgNO3(aq) 3.0000 0 +AlF3(aq) 3.0000 0 +Alanine(aq) 3.0000 0 +Alanylglycine(aq) 3.0000 0 +Am(OH)3(aq) 3.0000 0 +Ar(aq) 3.0000 0 +As(OH)3(aq) 3.0000 0 +AsH3(aq) 3.0000 0 +Asparagine(aq) 3.0000 0 +Aspartic_acid(aq) 3.0000 0 +AuCH3COO(aq) 3.0000 0 +Azelaic_acid(aq) 3.0000 0 +B(OH)3(aq) 3.0000 0 +Ba(Ala)2(aq) 3.0000 0 +Ba(But)2(aq) 3.0000 0 +Ba(CH3COO)2(aq) 3.0000 0 +Ba(For)2(aq) 3.0000 0 +Ba(Gly)2(aq) 3.0000 0 +Ba(Glyc)2(aq) 3.0000 0 +Ba(Lac)2(aq) 3.0000 0 +Ba(Pent)2(aq) 3.0000 0 +Ba(Prop)2(aq) 3.0000 0 +Ba(o-Phthalate)(aq) 3.0000 0 +BaCO3(aq) 3.0000 0 +Be(CH3COO)2(aq) 3.0000 0 +Benzene(aq) 3.0000 0 +Benzoic_acid(aq) 3.0000 0 +Br2(aq) 3.0000 0 +Butanal(aq) 3.0000 0 +Butanoic_acid(aq) 3.0000 0 +CO(aq) 3.0000 0 +CO2(aq) 3.0000 -1 +Ca(Ala)2(aq) 3.0000 0 +Ca(But)2(aq) 3.0000 0 +Ca(CH3COO)2(aq) 3.0000 0 +Ca(For)2(aq) 3.0000 0 +Ca(Gly)2(aq) 3.0000 0 +Ca(Glyc)2(aq) 3.0000 0 +Ca(Lac)2(aq) 3.0000 0 +Ca(Pent)2(aq) 3.0000 0 +Ca(Prop)2(aq) 3.0000 0 +Ca(o-Phthalate)(aq) 3.0000 0 +CaCO3(aq) 3.0000 0 +CaCl2(aq) 3.0000 0 +CaHPO4(aq) 3.0000 0 +CaSO4(aq) 3.0000 0 +Cd(Ala)2(aq) 3.0000 0 +Cd(But)2(aq) 3.0000 0 +Cd(CH3COO)2(aq) 3.0000 0 +Cd(CN)2(aq) 3.0000 0 +Cd(For)2(aq) 3.0000 0 +Cd(Gly)2(aq) 3.0000 0 +Cd(Glyc)2(aq) 3.0000 0 +Cd(Lac)2(aq) 3.0000 0 +Cd(N3)2(aq) 0.0000 0 +Cd(OH)2(aq) 3.0000 0 +Cd(OH)Cl(aq) 3.0000 0 +Cd(Pent)2(aq) 3.0000 0 +Cd(Prop)2(aq) 3.0000 0 +Cd(SCN)2(aq) 3.0000 0 +CdBr2(aq) 3.0000 0 +CdCO3(aq) 3.0000 0 +CdCl2(aq) 3.0000 0 +CdI2(aq) 3.0000 0 +CdSO4(aq) 3.0000 0 +CdSeO4(aq) 3.0000 0 +Ce(CH3COO)3(aq) 3.0000 0 +CeCl3(aq) 3.0000 0 +CeF3(aq) 3.0000 0 +CeO2H(aq) 3.0000 0 +CePO4(aq) 3.0000 0 +Co(Ala)2(aq) 3.0000 0 +Co(But)2(aq) 3.0000 0 +Co(CH3COO)2(aq) 3.0000 0 +Co(For)2(aq) 3.0000 0 +Co(Gly)2(aq) 3.0000 0 +Co(Glyc)2(aq) 3.0000 0 +Co(HS)2(aq) 3.0000 0 +Co(Lac)2(aq) 3.0000 0 +Co(OH)2(aq) 3.0000 0 +Co(Pent)2(aq) 3.0000 0 +Co(Prop)2(aq) 3.0000 0 +CoBr2(aq) 3.0000 0 +CoI2(aq) 3.0000 0 +CoS2O3(aq) 3.0000 0 +CoSO4(aq) 3.0000 0 +CoSeO4(aq) 3.0000 0 +Cr(OH)3(aq) 3.0000 0 +CsBr(aq) 3.0000 0 +CsCH3COO(aq) 3.0000 0 +CsCl(aq) 3.0000 0 +CsI(aq) 3.0000 0 +Cu(Ala)2(aq) 3.0000 0 +Cu(But)2(aq) 3.0000 0 +Cu(CH3COO)2(aq) 3.0000 0 +Cu(For)2(aq) 3.0000 0 +Cu(Gly)2(aq) 3.0000 0 +Cu(Glyc)2(aq) 3.0000 0 +Cu(Lac)2(aq) 3.0000 0 +Cu(NO2)2(aq) 3.0000 0 +Cu(Pent)2(aq) 3.0000 0 +Cu(Prop)2(aq) 3.0000 0 +CuCH3COO(aq) 3.0000 0 +CuCO3(aq) 3.0000 0 +CuCl2(aq) 3.0000 0 +CuHPO4(aq) 3.0000 0 +CuSO4(aq) 0.0000 0 +Decanal(aq) 3.0000 0 +Decanoic_acid(aq) 3.0000 0 +Diglycine(aq) 3.0000 0 +Diketopiperazine(aq) 3.0000 0 +Dodecanoic_acid(aq) 3.0000 0 +Dy(CH3COO)3(aq) 3.0000 0 +DyCl3(aq) 3.0000 0 +DyF3(aq) 3.0000 0 +DyO2H(aq) 3.0000 0 +DyPO4(aq) 3.0000 0 +Er(CH3COO)3(aq) 3.0000 0 +ErCl3(aq) 3.0000 0 +ErF3(aq) 3.0000 0 +ErO2H(aq) 3.0000 0 +ErPO4(aq) 3.0000 0 +Ethanamine(aq) 3.0000 0 +Ethane(aq) 3.0000 0 +Ethanol(aq) 3.0000 0 +Ethylacetate(aq) 3.0000 0 +Ethylbenzene(aq) 3.0000 0 +Ethylene(aq) 3.0000 0 +Ethyne(aq) 3.0000 0 +Eu(Ala)2(aq) 3.0000 0 +Eu(But)2(aq) 3.0000 0 +Eu(CH3COO)3(aq) 3.0000 0 +Eu(For)2(aq) 3.0000 0 +Eu(Gly)2(aq) 3.0000 0 +Eu(Glyc)2(aq) 3.0000 0 +Eu(Lac)2(aq) 3.0000 0 +Eu(OH)3(aq) 3.0000 0 +Eu(Prop)2(aq) 3.0000 0 +EuCl2(aq) 3.0000 0 +EuCl3(aq) 3.0000 0 +EuF2(aq) 3.0000 0 +EuF3(aq) 3.0000 0 +EuO2H(aq) 3.0000 0 +EuOHCO3(aq) 3.0000 0 +EuPO4(aq) 3.0000 0 +Fe(Ala)2(aq) 3.0000 0 +Fe(But)2(aq) 3.0000 0 +Fe(CH3COO)2(aq) 3.0000 0 +Fe(For)2(aq) 3.0000 0 +Fe(Gly)2(aq) 3.0000 0 +Fe(Glyc)2(aq) 3.0000 0 +Fe(Lac)2(aq) 3.0000 0 +Fe(OH)2(aq) 3.0000 0 +Fe(OH)3(aq) 3.0000 0 +Fe(Pent)2(aq) 3.0000 0 +Fe(Prop)2(aq) 3.0000 0 +FeCO3(aq) 3.0000 0 +FeCl2(aq) 3.0000 0 +FeHPO4(aq) 3.0000 0 +FeSO4(aq) 3.0000 0 +Formaldehyde(aq) 3.0000 0 +Formic_acid(aq) 3.0000 0 +Gd(CH3COO)3(aq) 3.0000 0 +GdCl3(aq) 3.0000 0 +GdF3(aq) 3.0000 0 +GdO2H(aq) 3.0000 0 +GdPO4(aq) 3.0000 0 +Glutamic_acid(aq) 3.0000 0 +Glutamine(aq) 3.0000 0 +Glutaric_acid(aq) 3.0000 0 +Glycine(aq) 3.0000 0 +Glycolic_acid(aq) 3.0000 0 +H2(aq) 3.0000 -1 +H2CrO4(aq) 3.0000 0 +H2F2(aq) 3.0000 0 +H2O 3.0000 0 +H2PO3F(aq) 3.0000 0 +H2S(aq) 3.0000 0 +H2SO3(aq) 3.0000 0 +H2SO4(aq) 3.0000 0 +H2Se(aq) 3.0000 0 +H2SeO3(aq) 3.0000 0 +H2TcO4(aq) 3.0000 0 +H3AsO4(aq) 3.0000 0 +H3PO4(aq) 3.0000 0 +H4P2O7(aq) 3.0000 0 +HAlO2(aq) 3.0000 0 +HAsO2(aq) 3.0000 0 +HAsS2(aq) 3.0000 0 +HBrO(aq) 3.0000 0 +HCN(aq) 3.0000 0 +HCl(aq) 3.0000 0 +HClO(aq) 3.0000 0 +HClO2(aq) 3.0000 0 +HF(aq) 3.0000 0 +HIO3(aq) 3.0000 0 +HN3(aq) 3.0000 0 +HNO2(aq) 3.0000 0 +HNO3(aq) 3.0000 0 +He(aq) 3.0000 0 +Heptanal(aq) 3.0000 0 +Heptanoic_acid(aq) 3.0000 0 +Hexanal(aq) 3.0000 0 +Hexanoic_acid(aq) 3.0000 0 +Hg(CH3COO)2(aq) 3.0000 0 +Ho(CH3COO)3(aq) 3.0000 0 +HoCl3(aq) 3.0000 0 +HoF3(aq) 3.0000 0 +HoO2H(aq) 3.0000 0 +HoPO4(aq) 3.0000 0 +Isoleucine(aq) 3.0000 0 +K(But)(aq) 3.0000 0 +K(For)(aq) 3.0000 0 +K(Glyc)(aq) 3.0000 0 +K(Lac)(aq) 3.0000 0 +K(Pent)(aq) 3.0000 0 +K(Prop)(aq) 3.0000 0 +KBr(aq) 3.0000 0 +KCH3COO(aq) 3.0000 0 +KCl(aq) 3.0000 0 +KHSO4(aq) 3.0000 0 +KI(aq) 3.0000 0 +KOH(aq) 3.0000 0 +Kr(aq) 3.0000 0 +La(CH3COO)3(aq) 3.0000 0 +LaCl3(aq) 3.0000 0 +LaF3(aq) 3.0000 0 +LaO2H(aq) 3.0000 0 +LaPO4(aq) 3.0000 0 +Lactic_acid(aq) 3.0000 0 +Leucine(aq) 3.0000 0 +Leucylglycine(aq) 3.0000 0 +LiCH3COO(aq) 3.0000 0 +LiCl(aq) 3.0000 0 +LiOH(aq) 3.0000 0 +Lu(CH3COO)3(aq) 3.0000 0 +LuCl3(aq) 3.0000 0 +LuF3(aq) 3.0000 0 +LuO2H(aq) 3.0000 0 +LuPO4(aq) 3.0000 0 +Malonic_acid(aq) 3.0000 0 +Methanamine(aq) 3.0000 0 +Methane(aq) 3.0000 0 +Methanol(aq) 3.0000 0 +Methionine(aq) 3.0000 0 +Mg(Ala)2(aq) 3.0000 0 +Mg(But)2(aq) 3.0000 0 +Mg(CH3COO)2(aq) 3.0000 0 +Mg(For)2(aq) 3.0000 0 +Mg(Gly)2(aq) 3.0000 0 +Mg(Glyc)2(aq) 3.0000 0 +Mg(Lac)2(aq) 3.0000 0 +Mg(Pent)2(aq) 3.0000 0 +Mg(Prop)2(aq) 3.0000 0 +MgCO3(aq) 3.0000 0 +MgHPO4(aq) 3.0000 0 +MgSO4(aq) 3.0000 0 +Mn(Ala)2(aq) 3.0000 0 +Mn(But)2(aq) 3.0000 0 +Mn(CH3COO)2(aq) 3.0000 0 +Mn(For)2(aq) 3.0000 0 +Mn(Gly)2(aq) 3.0000 0 +Mn(Glyc)2(aq) 3.0000 0 +Mn(Lac)2(aq) 3.0000 0 +Mn(NO3)2(aq) 3.0000 0 +Mn(OH)2(aq) 3.0000 0 +Mn(Pent)2(aq) 3.0000 0 +Mn(Prop)2(aq) 3.0000 0 +MnCO3(aq) 3.0000 0 +MnHPO4(aq) 3.0000 0 +MnSO4(aq) 3.0000 0 +MnSeO4(aq) 3.0000 0 +N2(aq) 3.0000 0 +NH3(aq) 3.0000 0 +NH4CH3COO(aq) 3.0000 0 +NH4SbO2(aq) 3.0000 0 +Na(But)(aq) 3.0000 0 +Na(For)(aq) 3.0000 0 +Na(Glyc)(aq) 3.0000 0 +Na(Lac)(aq) 3.0000 0 +Na(Pent)(aq) 3.0000 0 +Na(Prop)(aq) 3.0000 0 +NaAlO2(aq) 3.0000 0 +NaB(OH)4(aq) 3.0000 0 +NaBr(aq) 3.0000 0 +NaCH3COO(aq) 3.0000 0 +NaCl(aq) 3.0000 0 +NaF(aq) 3.0000 0 +NaHCO3(aq) 3.0000 0 +NaHSiO3(aq) 3.0000 0 +NaI(aq) 3.0000 0 +NaOH(aq) 3.0000 0 +Nd(CH3COO)3(aq) 3.0000 0 +NdCl3(aq) 3.0000 0 +NdF3(aq) 3.0000 0 +NdO2H(aq) 3.0000 0 +NdPO4(aq) 3.0000 0 +Ne(aq) 3.0000 0 +Ni(Ala)2(aq) 3.0000 0 +Ni(But)2(aq) 3.0000 0 +Ni(CH3COO)2(aq) 3.0000 0 +Ni(For)2(aq) 3.0000 0 +Ni(Gly)2(aq) 3.0000 0 +Ni(Glyc)2(aq) 3.0000 0 +Ni(Lac)2(aq) 3.0000 0 +Ni(NO3)2(aq) 3.0000 0 +Ni(OH)2(aq) 3.0000 0 +Ni(Pent)2(aq) 3.0000 0 +Ni(Prop)2(aq) 3.0000 0 +NiSO4(aq) 3.0000 0 +NiSeO4(aq) 3.0000 0 +Nonanal(aq) 3.0000 0 +Nonanoic_acid(aq) 3.0000 0 +Np(H2PO4)3(aq) 3.0000 0 +Np(HPO4)2(aq) 3.0000 0 +Np(OH)4(aq) 3.0000 0 +Np(SO4)2(aq) 3.0000 0 +NpO2Cl(aq) 3.0000 0 +NpO2F(aq) 3.0000 0 +NpO2F2(aq) 3.0000 0 +NpO2H2PO4(aq) 3.0000 0 +NpO2HPO4(aq) 3.0000 0 +NpO2OH(aq) 3.0000 0 +NpO2SO4(aq) 3.0000 0 +O2(aq) 3.0000 -1 +O2(g) 3.0000 0 +Octanal(aq) 3.0000 0 +Octanoic_acid(aq) 3.0000 0 +Oxalic_acid(aq) 3.0000 0 +Pb(Ala)2(aq) 3.0000 0 +Pb(BrO3)2(aq) 3.0000 0 +Pb(But)2(aq) 3.0000 0 +Pb(CH3COO)2(aq) 3.0000 0 +Pb(ClO3)2(aq) 3.0000 0 +Pb(For)2(aq) 3.0000 0 +Pb(Gly)2(aq) 3.0000 0 +Pb(Glyc)2(aq) 3.0000 0 +Pb(Lac)2(aq) 3.0000 0 +Pb(OH)2(aq) 3.0000 0 +Pb(Pent)2(aq) 3.0000 0 +Pb(Prop)2(aq) 3.0000 0 +Pb(SCN)2(aq) 3.0000 0 +PbBr2(aq) 3.0000 0 +PbCO3(aq) 3.0000 0 +PbCl2(aq) 3.0000 0 +PbF2(aq) 3.0000 0 +PbHPO4(aq) 3.0000 0 +PbI2(aq) 3.0000 0 +PdCl2(aq) 3.0000 0 +PdO(aq) 3.0000 0 +Pentanal(aq) 3.0000 0 +Pentanoic_acid(aq) 3.0000 0 +Phenol(aq) 3.0000 0 +Phenylalanine(aq) 3.0000 0 +Pimelic_acid(aq) 3.0000 0 +Pm(OH)3(aq) 3.0000 0 +PmPO4(aq) 3.0000 0 +Pr(CH3COO)3(aq) 3.0000 0 +PrCl3(aq) 3.0000 0 +PrF3(aq) 3.0000 0 +PrO2H(aq) 3.0000 0 +PrPO4(aq) 3.0000 0 +Propanal(aq) 3.0000 0 +Propane(aq) 3.0000 0 +Propanoic_acid(aq) 3.0000 0 +Pu(HPO4)2(aq) 3.0000 0 +Pu(OH)4(aq) 3.0000 0 +Pu(SO4)2(aq) 3.0000 0 +PuF4(aq) 3.0000 0 +PuO2F2(aq) 3.0000 0 +PuO2OH(aq) 3.0000 0 +PuO2SO4(aq) 3.0000 0 +Ra(CH3COO)2(aq) 3.0000 0 +RbBr(aq) 3.0000 0 +RbCH3COO(aq) 3.0000 0 +RbCl(aq) 3.0000 0 +RbF(aq) 3.0000 0 +RbI(aq) 3.0000 0 +Rn(aq) 3.0000 0 +Ru(Cl)3(aq) 3.0000 0 +Ru(OH)2Cl2(aq) 3.0000 0 +Ru(OH)2SO4(aq) 3.0000 0 +Ru(OH)4(aq) 3.0000 0 +RuO4(aq) 3.0000 0 +RuSO4(aq) 3.0000 0 +SO2(aq) 3.0000 0 +Sb(OH)2F(aq) 3.0000 0 +Sb(OH)3(aq) 3.0000 0 +Sc(CH3COO)3(aq) 3.0000 0 +Sebacic_acid(aq) 3.0000 0 +Serine(aq) 3.0000 0 +SiO2(aq) 3.0000 0 +Sm(CH3COO)3(aq) 3.0000 0 +SmCl3(aq) 3.0000 0 +SmF3(aq) 3.0000 0 +SmO2H(aq) 3.0000 0 +SmPO4(aq) 3.0000 0 +Sn(OH)2(aq) 3.0000 0 +Sn(OH)4(aq) 3.0000 0 +Sn(SO4)2(aq) 3.0000 0 +SnCl2(aq) 3.0000 0 +SnF2(aq) 3.0000 0 +Sr(Ala)2(aq) 3.0000 0 +Sr(But)2(aq) 3.0000 0 +Sr(CH3COO)2(aq) 3.0000 0 +Sr(For)2(aq) 3.0000 0 +Sr(Gly)2(aq) 3.0000 0 +Sr(Glyc)2(aq) 3.0000 0 +Sr(Lac)2(aq) 3.0000 0 +Sr(Pent)2(aq) 3.0000 0 +Sr(Prop)2(aq) 3.0000 0 +SrCO3(aq) 3.0000 0 +SrHPO4(aq) 3.0000 0 +SrSO4(aq) 3.0000 0 +Suberic_acid(aq) 3.0000 0 +Succinic_acid(aq) 3.0000 0 +Tb(CH3COO)3(aq) 3.0000 0 +TbCl3(aq) 3.0000 0 +TbF3(aq) 3.0000 0 +TbO2H(aq) 3.0000 0 +TbPO4(aq) 3.0000 0 +TcO(OH)2(aq) 3.0000 0 +Th(HPO4)2(aq) 3.0000 0 +Th(OH)4(aq) 3.0000 0 +Th(SO4)2(aq) 3.0000 0 +ThCl4(aq) 3.0000 0 +ThF4(aq) 3.0000 0 +Threonine(aq) 3.0000 0 +Ti(OH)4(aq) 3.0000 0 +TlCH3COO(aq) 3.0000 0 +Tm(CH3COO)3(aq) 3.0000 0 +TmCl3(aq) 3.0000 0 +TmF3(aq) 3.0000 0 +TmO2H(aq) 3.0000 0 +TmPO4(aq) 3.0000 0 +Toluene(aq) 3.0000 0 +Tryptophan(aq) 3.0000 0 +Tyrosine(aq) 3.0000 0 +U(OH)4(aq) 3.0000 0 +U(SO4)2(aq) 3.0000 0 +UF4(aq) 3.0000 0 +UO2(H2PO4)2(aq) 3.0000 0 +UO2(IO3)2(aq) 3.0000 0 +UO2(N3)2(aq) 3.0000 0 +UO2(OH)2(aq) 3.0000 0 +UO2(SCN)2(aq) 3.0000 0 +UO2CO3(aq) 3.0000 0 +UO2Cl2(aq) 3.0000 0 +UO2F2(aq) 3.0000 0 +UO2HPO4(aq) 3.0000 0 +UO2S2O3(aq) 3.0000 0 +UO2SO3(aq) 3.0000 0 +UO2SO4(aq) 3.0000 0 +Undecanoic_acid(aq) 3.0000 0 +Urea(aq) 3.0000 0 +VO(OH)3(aq) 3.0000 0 +VO2F(aq) 3.0000 0 +VO2H2PO4(aq) 3.0000 0 +VOF2(aq) 3.0000 0 +VOSO4(aq) 3.0000 0 +Valine(aq) 3.0000 0 +Xe(aq) 3.0000 0 +Y(CH3COO)3(aq) 3.0000 0 +Y(OH)3(aq) 3.0000 0 +YF3(aq) 3.0000 0 +YPO4(aq) 3.0000 0 +Yb(CH3COO)3(aq) 3.0000 0 +YbCl3(aq) 3.0000 0 +YbF3(aq) 3.0000 0 +YbO2H(aq) 3.0000 0 +YbPO4(aq) 3.0000 0 +Zn(Ala)2(aq) 3.0000 0 +Zn(But)2(aq) 3.0000 0 +Zn(CH3COO)2(aq) 3.0000 0 +Zn(For)2(aq) 3.0000 0 +Zn(Gly)2(aq) 3.0000 0 +Zn(Glyc)2(aq) 3.0000 0 +Zn(Lac)2(aq) 3.0000 0 +Zn(N3)2(aq) 3.0000 0 +Zn(OH)2(aq) 3.0000 0 +Zn(OH)Cl(aq) 3.0000 0 +Zn(Pent)2(aq) 3.0000 0 +Zn(Prop)2(aq) 3.0000 0 +Zn(SCN)2(aq) 3.0000 0 +ZnBr2(aq) 3.0000 0 +ZnCO3(aq) 3.0000 0 +ZnCl2(aq) 3.0000 0 +ZnHPO4(aq) 3.0000 0 +ZnI2(aq) 3.0000 0 +ZnSO4(aq) 3.0000 0 +ZnSeO4(aq) 3.0000 0 +Zr(OH)4(aq) 3.0000 0 +Zr(SO4)2(aq) 3.0000 0 +ZrF4(aq) 3.0000 0 +a-Aminobutyric_acid(aq) 3.0000 0 +m-Toluic_acid(aq) 3.0000 0 +n-Butane(aq) 3.0000 0 +n-Butylbenzene(aq) 3.0000 0 +n-Heptane(aq) 3.0000 0 +n-Heptylbenzene(aq) 3.0000 0 +n-Hexane(aq) 3.0000 0 +n-Hexylbenzene(aq) 3.0000 0 +n-Octane(aq) 3.0000 0 +n-Octylbenzene(aq) 3.0000 0 +n-Pentane(aq) 3.0000 0 +n-Pentylbenzene(aq) 3.0000 0 +n-Propylbenzene(aq) 3.0000 0 +o-Phthalic_acid(aq) 3.0000 0 +o-Toluic_acid(aq) 3.0000 0 +p-Toluic_acid(aq) 3.0000 0 +(NpO2)3(OH)5+ 4.0000 0 +(PuO2)3(OH)5+ 4.0000 0 +(UO2)3(OH)5+ 4.0000 0 +(UO2)3(OH)5CO2+ 4.0000 0 +(UO2)3O(OH)2(HCO3)+ 4.0000 0 +(UO2)4(OH)7+ 4.0000 0 +Ag+ 2.5000 0 +Al(CH3COO)2+ 4.0000 0 +Al(OH)2+ 4.0000 0 +AlF2+ 4.0000 0 +AlHPO4+ 4.0000 0 +AlSO4+ 4.0000 0 +Am(OH)2+ 4.0000 0 +AmCO3+ 4.0000 0 +AmF2+ 4.0000 0 +AmO2+ 4.0000 0 +AmSO4+ 4.0000 0 +Au+ 4.0000 0 +Ba(Ala)+ 4.0000 0 +Ba(But)+ 4.0000 0 +Ba(For)+ 4.0000 0 +Ba(Gly)+ 4.0000 0 +Ba(Glyc)+ 4.0000 0 +Ba(Lac)+ 4.0000 0 +Ba(Pent)+ 4.0000 0 +Ba(Prop)+ 4.0000 0 +BaB(OH)4+ 4.0000 0 +BaCH3COO+ 4.0000 0 +BaCl+ 4.0000 0 +BaF+ 4.0000 0 +BaNO3+ 4.0000 0 +BaOH+ 4.0000 0 +BeCH3COO+ 4.0000 0 +Ca(Ala)+ 4.0000 0 +Ca(But)+ 4.0000 0 +Ca(For)+ 4.0000 0 +Ca(Gly)+ 4.0000 0 +Ca(Glyc)+ 4.0000 0 +Ca(Lac)+ 4.0000 0 +Ca(Pent)+ 4.0000 0 +Ca(Prop)+ 4.0000 0 +CaB(OH)4+ 4.0000 0 +CaCH3COO+ 4.0000 0 +CaCl+ 4.0000 0 +CaF+ 4.0000 0 +CaH2PO4+ 4.0000 0 +CaHCO3+ 4.0000 0 +CaNO3+ 4.0000 0 +CaOH+ 4.0000 0 +Cd(Ala)+ 4.0000 0 +Cd(But)+ 4.0000 0 +Cd(For)+ 4.0000 0 +Cd(Gly)+ 4.0000 0 +Cd(Glyc)+ 4.0000 0 +Cd(Lac)+ 4.0000 0 +Cd(Pent)+ 4.0000 0 +Cd(Prop)+ 4.0000 0 +CdBr+ 4.0000 0 +CdCH3COO+ 4.0000 0 +CdCN+ 4.0000 0 +CdCl+ 4.0000 0 +CdHCO3+ 4.0000 0 +CdI+ 4.0000 0 +CdN3+ 4.0000 0 +CdNO2+ 4.0000 0 +CdOH+ 4.0000 0 +CdSCN+ 4.0000 0 +Ce(CH3COO)2+ 4.0000 0 +CeCO3+ 4.0000 0 +CeCl2+ 4.0000 0 +CeF2+ 4.0000 0 +CeHPO4+ 4.0000 0 +CeO+ 4.0000 0 +CeSO4+ 4.0000 0 +Co(Ala)+ 4.0000 0 +Co(But)+ 4.0000 0 +Co(For)+ 4.0000 0 +Co(Gly)+ 4.0000 0 +Co(Glyc)+ 4.0000 0 +Co(Lac)+ 4.0000 0 +Co(Pent)+ 4.0000 0 +Co(Prop)+ 4.0000 0 +Co2(OH)3+ 4.0000 0 +CoCH3COO+ 4.0000 0 +CoCl+ 4.0000 0 +CoHS+ 4.0000 0 +CoNO3+ 4.0000 0 +Cr(OH)2+ 4.0000 0 +CrCl2+ 4.0000 0 +Cs+ 2.5000 0 +Cu(Ala)+ 4.0000 0 +Cu(But)+ 4.0000 0 +Cu(For)+ 4.0000 0 +Cu(Gly)+ 4.0000 0 +Cu(Glyc)+ 4.0000 0 +Cu(Lac)+ 4.0000 0 +Cu(Pent)+ 4.0000 0 +Cu(Prop)+ 4.0000 0 +Cu+ 4.0000 0 +CuCH3COO+ 4.0000 0 +CuCl+ 4.0000 0 +CuF+ 4.0000 0 +CuH2PO4+ 4.0000 0 +CuNO2+ 4.0000 0 +CuOH+ 4.0000 0 +Dy(CH3COO)2+ 4.0000 0 +DyCO3+ 4.0000 0 +DyCl2+ 4.0000 0 +DyF2+ 4.0000 0 +DyHPO4+ 4.0000 0 +DyO+ 4.0000 0 +DySO4+ 4.0000 0 +Er(CH3COO)2+ 4.0000 0 +ErCO3+ 4.0000 0 +ErCl2+ 4.0000 0 +ErF2+ 4.0000 0 +ErHPO4+ 4.0000 0 +ErO+ 4.0000 0 +ErSO4+ 4.0000 0 +Eu(Ala)+ 4.0000 0 +Eu(But)+ 4.0000 0 +Eu(But)2+ 4.0000 0 +Eu(CH3COO)2+ 4.0000 0 +Eu(For)+ 4.0000 0 +Eu(For)2+ 4.0000 0 +Eu(Gly)+ 4.0000 0 +Eu(Glyc)+ 4.0000 0 +Eu(Lac)+ 4.0000 0 +Eu(OH)2+ 4.0000 0 +Eu(Pent)+ 4.0000 0 +Eu(Pent)2+ 4.0000 0 +Eu(Prop)+ 4.0000 0 +Eu(Prop)2+ 4.0000 0 +EuBr2+ 4.0000 0 +EuCO3+ 4.0000 0 +EuCl+ 4.0000 0 +EuCl2+ 4.0000 0 +EuF+ 4.0000 0 +EuF2+ 4.0000 0 +EuHPO4+ 4.0000 0 +EuO+ 4.0000 0 +EuSO4+ 4.0000 0 +Fe(Ala)+ 4.0000 0 +Fe(But)+ 4.0000 0 +Fe(For)+ 4.0000 0 +Fe(Gly)+ 4.0000 0 +Fe(Glyc)+ 4.0000 0 +Fe(Lac)+ 4.0000 0 +Fe(OH)2+ 4.0000 0 +Fe(Pent)+ 4.0000 0 +Fe(Prop)+ 4.0000 0 +FeCH3COO+ 4.0000 0 +FeCO3+ 4.0000 0 +FeCl+ 4.0000 0 +FeCl2+ 4.0000 0 +FeF+ 4.0000 0 +FeF2+ 4.0000 0 +FeH2PO4+ 4.0000 0 +FeHCO3+ 4.0000 0 +FeHPO4+ 4.0000 0 +FeOH+ 4.0000 0 +FeSO4+ 4.0000 0 +Gd(But)2+ 4.0000 0 +Gd(CH3COO)2+ 4.0000 0 +Gd(For)2+ 4.0000 0 +Gd(Pent)2+ 4.0000 0 +Gd(Prop)2+ 4.0000 0 +GdCO3+ 4.0000 0 +GdCl2+ 4.0000 0 +GdF2+ 4.0000 0 +GdHPO4+ 4.0000 0 +GdO+ 4.0000 0 +GdSO4+ 4.0000 0 +H+ 9.0000 0 +HgCH3COO+ 4.0000 0 +Ho(CH3COO)2+ 4.0000 0 +HoCO3+ 4.0000 0 +HoCl2+ 4.0000 0 +HoF2+ 4.0000 0 +HoHPO4+ 4.0000 0 +HoO+ 4.0000 0 +HoSO4+ 4.0000 0 +K+ 3.0000 0 +La(But)2+ 4.0000 0 +La(CH3COO)2+ 4.0000 0 +La(For)2+ 4.0000 0 +La(Pent)2+ 4.0000 0 +La(Prop)2+ 4.0000 0 +LaCO3+ 4.0000 0 +LaCl2+ 4.0000 0 +LaF2+ 4.0000 0 +LaHPO4+ 4.0000 0 +LaO+ 4.0000 0 +LaSO4+ 4.0000 0 +Li+ 6.0000 0 +Lu(CH3COO)2+ 4.0000 0 +LuCO3+ 4.0000 0 +LuCl2+ 4.0000 0 +LuF2+ 4.0000 0 +LuHPO4+ 4.0000 0 +LuO+ 4.0000 0 +LuSO4+ 4.0000 0 +Mg(Ala)+ 4.0000 0 +Mg(But)+ 4.0000 0 +Mg(For)+ 4.0000 0 +Mg(Gly)+ 4.0000 0 +Mg(Glyc)+ 4.0000 0 +Mg(Lac)+ 4.0000 0 +Mg(Pent)+ 4.0000 0 +Mg(Prop)+ 4.0000 0 +MgB(OH)4+ 4.0000 0 +MgCH3COO+ 4.0000 0 +MgCl+ 4.0000 0 +MgF+ 4.0000 0 +MgH2PO4+ 4.0000 0 +MgHCO3+ 4.0000 0 +Mn(Ala)+ 4.0000 0 +Mn(But)+ 4.0000 0 +Mn(For)+ 4.0000 0 +Mn(Gly)+ 4.0000 0 +Mn(Glyc)+ 4.0000 0 +Mn(Lac)+ 4.0000 0 +Mn(Pent)+ 4.0000 0 +Mn(Prop)+ 4.0000 0 +Mn2(OH)3+ 4.0000 0 +MnCH3COO+ 4.0000 0 +MnCl+ 4.0000 0 +MnF+ 4.0000 0 +MnH2PO4+ 4.0000 0 +MnHCO3+ 4.0000 0 +MnNO3+ 4.0000 0 +MnOH+ 4.0000 0 +NH4+ 2.5000 0 +Na+ 4.0000 0 +Nd(CH3COO)2+ 4.0000 0 +NdCO3+ 4.0000 0 +NdCl2+ 4.0000 0 +NdF2+ 4.0000 0 +NdHPO4+ 4.0000 0 +NdO+ 4.0000 0 +NdSO4+ 4.0000 0 +Ni(Ala)+ 4.0000 0 +Ni(But)+ 4.0000 0 +Ni(For)+ 4.0000 0 +Ni(Gly)+ 4.0000 0 +Ni(Glyc)+ 4.0000 0 +Ni(Lac)+ 4.0000 0 +Ni(Pent)+ 4.0000 0 +Ni(Prop)+ 4.0000 0 +NiBr+ 4.0000 0 +NiCH3COO+ 4.0000 0 +NiCl+ 4.0000 0 +NiNO3+ 4.0000 0 +Np(H2PO4)2+ 4.0000 0 +Np(OH)3+ 4.0000 0 +NpO2+ 4.0000 0 +NpO2Cl+ 4.0000 0 +NpO2F+ 4.0000 0 +NpO2H2PO4+ 4.0000 0 +NpO2OH+ 4.0000 0 +PH4+ 4.0000 0 +Pb(Ala)+ 4.0000 0 +Pb(But)+ 4.0000 0 +Pb(For)+ 4.0000 0 +Pb(Gly)+ 4.0000 0 +Pb(Glyc)+ 4.0000 0 +Pb(Lac)+ 4.0000 0 +Pb(Pent)+ 4.0000 0 +Pb(Prop)+ 4.0000 0 +PbBr+ 4.0000 0 +PbBrO3+ 4.0000 0 +PbCH3COO+ 4.0000 0 +PbCl+ 4.0000 0 +PbClO3+ 4.0000 0 +PbF+ 4.0000 0 +PbH2PO4+ 4.0000 0 +PbI+ 4.0000 0 +PbNO3+ 4.0000 0 +PbOH+ 4.0000 0 +PbSCN+ 4.0000 0 +PdCl+ 4.0000 0 +PdOH+ 4.0000 0 +Pm(OH)2+ 4.0000 0 +PmCO3+ 4.0000 0 +PmHPO4+ 4.0000 0 +PmSO4+ 4.0000 0 +Pr(CH3COO)2+ 4.0000 0 +PrCO3+ 4.0000 0 +PrCl2+ 4.0000 0 +PrF2+ 4.0000 0 +PrHPO4+ 4.0000 0 +PrO+ 4.0000 0 +PrSO4+ 4.0000 0 +Pu(OH)3+ 4.0000 0 +PuF3+ 4.0000 0 +PuO2+ 4.0000 0 +PuO2Cl+ 4.0000 0 +PuO2F+ 4.0000 0 +PuO2H2PO4+ 4.0000 0 +PuO2OH+ 4.0000 0 +PuSO4+ 4.0000 0 +RaCH3COO+ 4.0000 0 +Rb+ 2.5000 0 +Ru(Cl)2+ 4.0000 0 +Ru(OH)2+ 4.0000 0 +Ru(OH)2Cl+ 4.0000 0 +RuCl+ 4.0000 0 +RuSO4+ 4.0000 0 +Sb(OH)2+ 4.0000 0 +Sc(CH3COO)2+ 4.0000 0 +Sm(CH3COO)2+ 4.0000 0 +SmCO3+ 4.0000 0 +SmCl2+ 4.0000 0 +SmF2+ 4.0000 0 +SmHPO4+ 4.0000 0 +SmO+ 4.0000 0 +SmSO4+ 4.0000 0 +Sn(OH)3+ 4.0000 0 +SnCl+ 4.0000 0 +SnF+ 4.0000 0 +SnOH+ 4.0000 0 +Sr(Ala)+ 4.0000 0 +Sr(But)+ 4.0000 0 +Sr(For)+ 4.0000 0 +Sr(Gly)+ 4.0000 0 +Sr(Glyc)+ 4.0000 0 +Sr(Lac)+ 4.0000 0 +Sr(Pent)+ 4.0000 0 +Sr(Prop)+ 4.0000 0 +SrCH3COO+ 4.0000 0 +SrCl+ 4.0000 0 +SrF+ 4.0000 0 +SrH2PO4+ 4.0000 0 +SrNO3+ 4.0000 0 +SrOH+ 4.0000 0 +Tb(CH3COO)2+ 4.0000 0 +TbCO3+ 4.0000 0 +TbCl2+ 4.0000 0 +TbF2+ 4.0000 0 +TbHPO4+ 4.0000 0 +TbO+ 4.0000 0 +TbSO4+ 4.0000 0 +TcOOH+ 4.0000 0 +Th(OH)3+ 4.0000 0 +ThCl3+ 4.0000 0 +ThF3+ 4.0000 0 +Tl+ 2.5000 0 +Tm(CH3COO)2+ 4.0000 0 +TmCO3+ 4.0000 0 +TmCl2+ 4.0000 0 +TmF2+ 4.0000 0 +TmHPO4+ 4.0000 0 +TmO+ 4.0000 0 +TmSO4+ 4.0000 0 +U(But)2+ 4.0000 0 +U(For)2+ 4.0000 0 +U(Prop)2+ 4.0000 0 +UF3+ 4.0000 0 +UO2(H2PO4)(H3PO4)+ 4.0000 0 +UO2+ 4.0000 0 +UO2Br+ 4.0000 0 +UO2BrO3+ 4.0000 0 +UO2Cl+ 4.0000 0 +UO2ClO3+ 4.0000 0 +UO2F+ 4.0000 0 +UO2H2PO4+ 4.0000 0 +UO2IO3+ 4.0000 0 +UO2N3+ 4.0000 0 +UO2NO3+ 4.0000 0 +UO2OH+ 4.0000 0 +UO2SCN+ 4.0000 0 +V(OH)2+ 4.0000 0 +VO2+ 4.0000 0 +VOF+ 4.0000 0 +VOOH+ 4.0000 0 +VSO4+ 4.0000 0 +Y(CH3COO)2+ 4.0000 0 +Y(OH)2+ 4.0000 0 +YCO3+ 4.0000 0 +YF2+ 4.0000 0 +YHPO4+ 4.0000 0 +YSO4+ 4.0000 0 +Yb(But)2+ 4.0000 0 +Yb(CH3COO)2+ 4.0000 0 +Yb(For)2+ 4.0000 0 +Yb(Pent)2+ 4.0000 0 +Yb(Prop)2+ 4.0000 0 +YbCO3+ 4.0000 0 +YbCl2+ 4.0000 0 +YbF2+ 4.0000 0 +YbHPO4+ 4.0000 0 +YbO+ 4.0000 0 +YbSO4+ 4.0000 0 +Zn(Ala)+ 4.0000 0 +Zn(But)+ 4.0000 0 +Zn(For)+ 4.0000 0 +Zn(Gly)+ 4.0000 0 +Zn(Glyc)+ 4.0000 0 +Zn(Lac)+ 4.0000 0 +Zn(Pent)+ 4.0000 0 +Zn(Prop)+ 4.0000 0 +ZnBr+ 4.0000 0 +ZnCH3COO+ 4.0000 0 +ZnCl+ 4.0000 0 +ZnClO4+ 4.0000 0 +ZnF+ 4.0000 0 +ZnH2PO4+ 4.0000 0 +ZnHCO3+ 4.0000 0 +ZnI+ 4.0000 0 +ZnN3+ 4.0000 0 +ZnOH+ 4.0000 0 +Zr(OH)3+ 4.0000 0 +ZrF3+ 4.0000 0 +(NpO2)2(OH)2++ 4.5000 0 +(PuO2)2(OH)2++ 4.5000 0 +(UO2)2(OH)2++ 4.5000 0 +(UO2)3(OH)4++ 4.5000 0 +(VO)2(OH)2++ 4.5000 0 +Ag++ 4.5000 0 +AlCH3COO++ 4.5000 0 +AlF++ 4.5000 0 +AlH2PO4++ 4.5000 0 +AlOH++ 4.5000 0 +Am++ 4.5000 0 +AmCl++ 4.5000 0 +AmF++ 4.5000 0 +AmH2PO4++ 4.5000 0 +AmN3++ 4.5000 0 +AmNO3++ 4.5000 0 +AmO2++ 4.5000 0 +AmOH++ 4.5000 0 +Ba++ 5.0000 0 +Be++ 8.0000 0 +Ca++ 6.0000 0 +Cd(NH3)++ 4.5000 0 +Cd(NH3)2++ 4.5000 0 +Cd(NH3)4++ 4.5000 0 +Cd++ 5.0000 0 +Ce(OH)2++ 4.5000 0 +Ce++ 4.5000 0 +CeBr++ 4.5000 0 +CeCH3COO++ 4.5000 0 +CeCl++ 4.5000 0 +CeClO4++ 4.5000 0 +CeF++ 4.5000 0 +CeH2PO4++ 4.5000 0 +CeHCO3++ 4.5000 0 +CeIO3++ 4.5000 0 +CeNO3++ 4.5000 0 +CeOH++ 4.5000 0 +Co++ 6.0000 0 +Cr++ 4.5000 0 +CrBr++ 4.5000 0 +CrCl++ 4.5000 0 +CrOH++ 4.5000 0 +Cu(NH3)2++ 4.5000 0 +Cu(NH3)3++ 4.5000 0 +Cu++ 6.0000 0 +CuNH3++ 4.5000 0 +Dy++ 4.5000 0 +DyCH3COO++ 4.5000 0 +DyCl++ 4.5000 0 +DyF++ 4.5000 0 +DyH2PO4++ 4.5000 0 +DyHCO3++ 4.5000 0 +DyNO3++ 4.5000 0 +DyOH++ 4.5000 0 +Er++ 4.5000 0 +ErCH3COO++ 4.5000 0 +ErCl++ 4.5000 0 +ErF++ 4.5000 0 +ErH2PO4++ 4.5000 0 +ErHCO3++ 4.5000 0 +ErNO3++ 4.5000 0 +ErOH++ 4.5000 0 +Eu(But)++ 4.5000 0 +Eu(For)++ 4.5000 0 +Eu(Pent)++ 4.5000 0 +Eu(Prop)++ 4.5000 0 +Eu++ 4.5000 0 +EuBr++ 4.5000 0 +EuBrO3++ 4.5000 0 +EuCH3COO++ 4.5000 0 +EuCl++ 4.5000 0 +EuF++ 4.5000 0 +EuH2PO4++ 4.5000 0 +EuHCO3++ 4.5000 0 +EuIO3++ 4.5000 0 +EuNO3++ 4.5000 0 +EuOH++ 4.5000 0 +Fe++ 6.0000 0 +FeCl++ 4.5000 0 +FeF++ 4.5000 0 +FeH2PO4++ 4.5000 0 +FeNO2++ 4.5000 0 +FeNO3++ 4.5000 0 +FeOH++ 4.5000 0 +Gd(But)++ 4.5000 0 +Gd(For)++ 4.5000 0 +Gd(Pent)++ 4.5000 0 +Gd(Prop)++ 4.5000 0 +Gd++ 4.5000 0 +GdCH3COO++ 4.5000 0 +GdCl++ 4.5000 0 +GdF++ 4.5000 0 +GdH2PO4++ 4.5000 0 +GdHCO3++ 4.5000 0 +GdNO3++ 4.5000 0 +GdOH++ 4.5000 0 +Hg++ 5.0000 0 +Hg2++ 4.0000 0 +Ho++ 4.5000 0 +HoCH3COO++ 4.5000 0 +HoCl++ 4.5000 0 +HoF++ 4.5000 0 +HoH2PO4++ 4.5000 0 +HoHCO3++ 4.5000 0 +HoNO3++ 4.5000 0 +HoOH++ 4.5000 0 +La(But)++ 4.5000 0 +La(For)++ 4.5000 0 +La(Pent)++ 4.5000 0 +La(Prop)++ 4.5000 0 +La++ 4.5000 0 +LaCH3COO++ 4.5000 0 +LaCl++ 4.5000 0 +LaF++ 4.5000 0 +LaH2PO4++ 4.5000 0 +LaHCO3++ 4.5000 0 +LaNO3++ 4.5000 0 +LaOH++ 4.5000 0 +LuCH3COO++ 4.5000 0 +LuCl++ 4.5000 0 +LuF++ 4.5000 0 +LuH2PO4++ 4.5000 0 +LuHCO3++ 4.5000 0 +LuNO3++ 4.5000 0 +LuOH++ 4.5000 0 +Mg++ 8.0000 0 +Mn++ 6.0000 0 +Nd++ 4.5000 0 +NdCH3COO++ 4.5000 0 +NdCl++ 4.5000 0 +NdF++ 4.5000 0 +NdH2PO4++ 4.5000 0 +NdHCO3++ 4.5000 0 +NdNO3++ 4.5000 0 +NdOH++ 4.5000 0 +Ni(NH3)2++ 4.5000 0 +Ni(NH3)6++ 4.5000 0 +Ni++ 6.0000 0 +Np(OH)2++ 4.5000 0 +NpCl2++ 4.5000 0 +NpF2++ 4.5000 0 +NpH2PO4++ 4.5000 0 +NpHPO4++ 4.5000 0 +NpO2++ 4.5000 0 +NpOH++ 4.5000 0 +NpSO4++ 4.5000 0 +Pb++ 4.5000 0 +Pb3(OH)4++ 4.5000 0 +Pd++ 4.5000 0 +Pm++ 4.5000 0 +PmCl++ 4.5000 0 +PmF++ 4.5000 0 +PmH2PO4++ 4.5000 0 +PmHCO3++ 4.5000 0 +PmNO3++ 4.5000 0 +PmOH++ 4.5000 0 +Pr++ 4.5000 0 +PrCH3COO++ 4.5000 0 +PrCl++ 4.5000 0 +PrF++ 4.5000 0 +PrH2PO4++ 4.5000 0 +PrHCO3++ 4.5000 0 +PrNO3++ 4.5000 0 +PrOH++ 4.5000 0 +Pu(OH)2++ 4.5000 0 +PuF2++ 4.5000 0 +PuH2PO4++ 4.5000 0 +PuHPO4++ 4.5000 0 +PuO2++ 4.5000 0 +PuOH++ 4.5000 0 +PuSO4++ 4.5000 0 +Ra++ 5.0000 0 +Ru(OH)2++ 4.5000 0 +Ru++ 4.5000 0 +RuCl++ 4.5000 0 +RuOH++ 4.5000 0 +ScCH3COO++ 4.5000 0 +Sm++ 4.5000 0 +SmCH3COO++ 4.5000 0 +SmCl++ 4.5000 0 +SmF++ 4.5000 0 +SmH2PO4++ 4.5000 0 +SmHCO3++ 4.5000 0 +SmNO3++ 4.5000 0 +SmOH++ 4.5000 0 +Sn(OH)2++ 4.5000 0 +Sn++ 6.0000 0 +SnSO4++ 4.5000 0 +Sr++ 5.0000 0 +Tb++ 4.5000 0 +TbCH3COO++ 4.5000 0 +TbCl++ 4.5000 0 +TbF++ 4.5000 0 +TbH2PO4++ 4.5000 0 +TbHCO3++ 4.5000 0 +TbNO3++ 4.5000 0 +TbOH++ 4.5000 0 +TcO++ 4.5000 0 +Th(H2PO4)2++ 4.5000 0 +Th(OH)2++ 4.5000 0 +ThCl2++ 4.5000 0 +ThF2++ 4.5000 0 +ThHPO4++ 4.5000 0 +ThSO4++ 4.5000 0 +Tm++ 4.5000 0 +TmCH3COO++ 4.5000 0 +TmCl++ 4.5000 0 +TmF++ 4.5000 0 +TmH2PO4++ 4.5000 0 +TmHCO3++ 4.5000 0 +TmNO3++ 4.5000 0 +TmOH++ 4.5000 0 +U(But)++ 4.5000 0 +U(For)++ 4.5000 0 +U(NO3)2++ 4.5000 0 +U(Pent)++ 4.5000 0 +U(Prop)++ 4.5000 0 +U(SCN)2++ 4.5000 0 +UF2++ 4.5000 0 +UO2++ 4.5000 0 +UO2H3PO4++ 4.5000 0 +USO4++ 4.5000 0 +VO++ 4.5000 0 +VOH++ 4.5000 0 +YCH3COO++ 4.5000 0 +YCl++ 4.5000 0 +YF++ 4.5000 0 +YH2PO4++ 4.5000 0 +YHCO3++ 4.5000 0 +YNO3++ 4.5000 0 +YOH++ 4.5000 0 +Yb(But)++ 4.5000 0 +Yb(For)++ 4.5000 0 +Yb(Pent)++ 4.5000 0 +Yb(Prop)++ 4.5000 0 +Yb++ 4.5000 0 +YbCH3COO++ 4.5000 0 +YbCl++ 4.5000 0 +YbF++ 4.5000 0 +YbH2PO4++ 4.5000 0 +YbHCO3++ 4.5000 0 +YbNO3++ 4.5000 0 +YbOH++ 4.5000 0 +Zn(NH3)++ 4.5000 0 +Zn(NH3)2++ 4.5000 0 +Zn(NH3)3++ 4.5000 0 +Zn(NH3)4++ 4.5000 0 +Zn++ 6.0000 0 +Zr(OH)2++ 4.5000 0 +ZrF2++ 4.5000 0 +ZrSO4++ 4.5000 0 +(UO2)2OH+++ 5.0000 0 +Al+++ 9.0000 0 +Am+++ 5.0000 0 +Au+++ 5.0000 0 +Cd2OH+++ 5.0000 0 +Ce+++ 9.0000 0 +CeOH+++ 5.0000 0 +Co+++ 5.0000 0 +Cr+++ 9.0000 0 +Dy+++ 5.0000 0 +Er+++ 5.0000 0 +Eu+++ 5.0000 0 +Fe+++ 9.0000 0 +Ga+++ 5.0000 0 +Gd+++ 5.0000 0 +HfOH+++ 5.0000 0 +Ho+++ 5.0000 0 +In+++ 9.0000 0 +La+++ 9.0000 0 +Lu+++ 5.0000 0 +Mn+++ 5.0000 0 +Mn2OH+++ 5.0000 0 +Nd+++ 9.0000 0 +Ni2OH+++ 5.0000 0 +Np+++ 5.0000 0 +NpCl+++ 5.0000 0 +NpF+++ 5.0000 0 +NpOH+++ 5.0000 0 +Pb2OH+++ 5.0000 0 +Pm+++ 5.0000 0 +Pr+++ 9.0000 0 +Pu+++ 5.0000 0 +PuF+++ 5.0000 0 +PuOH+++ 5.0000 0 +Ru+++ 5.0000 0 +Sc+++ 9.0000 0 +Sm+++ 9.0000 0 +SnOH+++ 5.0000 0 +Tb+++ 5.0000 0 +Tc+++ 5.0000 0 +ThCl+++ 5.0000 0 +ThF+++ 5.0000 0 +ThH2PO4+++ 5.0000 0 +ThOH+++ 5.0000 0 +Tl+++ 5.0000 0 +Tm+++ 5.0000 0 +U+++ 5.0000 0 +UBr+++ 5.0000 0 +UCl+++ 5.0000 0 +UF+++ 5.0000 0 +UI+++ 5.0000 0 +UNO3+++ 5.0000 0 +UOH+++ 5.0000 0 +USCN+++ 5.0000 0 +V+++ 5.0000 0 +Y+++ 9.0000 0 +Yb+++ 5.0000 0 +ZrF+++ 5.0000 0 +ZrOH+++ 5.0000 0 +Al2(OH)2++++ 5.5000 0 +Am++++ 5.5000 0 +Cd4(OH)4++++ 5.5000 0 +Ce++++ 5.5000 0 +Ce3(OH)5++++ 5.5000 0 +Co4(OH)4++++ 5.5000 0 +Cr2(OH)2++++ 5.5000 0 +Eu2(OH)2++++ 5.5000 0 +Fe2(OH)2++++ 5.5000 0 +Hf++++ 11.0000 0 +La2(OH)2++++ 5.5000 0 +Mg4(OH)4++++ 5.5000 0 +Nd2(OH)2++++ 5.5000 0 +Ni4(OH)4++++ 5.5000 0 +Np++++ 5.5000 0 +Pb++++ 5.5000 0 +Pb4(OH)4++++ 5.5000 0 +Pb6(OH)8++++ 5.5000 0 +Pu++++ 5.5000 0 +Ru4(OH)12++++ 5.5000 0 +Sn++++ 11.0000 0 +Th++++ 11.0000 0 +ThH3PO4++++ 5.5000 0 +U++++ 5.5000 0 +V2(OH)2++++ 5.5000 0 +Y2(OH)2++++ 5.5000 0 +Zr++++ 11.0000 0 +Al3(OH)4(5+) 6.0000 0 +Cr3(OH)4(5+) 6.0000 0 +Fe3(OH)4(5+) 6.0000 0 +Ce2(OH)2(6+) 6.0000 0 +La5(OH)9(6+) 6.0000 0 +Th2(OH)2(6+) 6.0000 0 +Al13O4(OH)24(7+) 6.0000 0 +Th4(OH)8(8+) 6.0000 0 +Zr3(OH)4(8+) 6.0000 0 +Zr4(OH)8(8+) 6.0000 0 +Th6(OH)15(9+) 6.0000 0 ++-------------------------------------------------------------------- +elements ++-------------------------------------------------------------------- +O 15.99940 +Ag 107.86820 +Al 26.98154 +Am 243.00000 +Ar 39.94800 +Au 196.96654 +B 10.81100 +Ba 137.32700 +Be 9.01218 +Br 79.90400 +Ca 40.07800 +Cd 112.41100 +Ce 140.11500 +Cl 35.45270 +Co 58.93320 +Cr 51.99610 +Cs 132.90543 +Cu 63.54600 +Dy 162.50000 +Er 167.26000 +Eu 151.96500 +F 18.99840 +Fe 55.84700 +Ga 69.72300 +Gd 157.25000 +H 1.00794 +As 74.92159 +C 12.01100 +P 30.97376 +He 4.00260 +Hf 178.49000 +Hg 200.59000 +Ho 164.93032 +I 126.90447 +In 114.82000 +K 39.09830 +Kr 83.80000 +La 138.90550 +Li 6.94100 +Lu 174.96700 +Mg 24.30500 +Mn 54.93805 +Mo 95.94000 +N 14.00674 +Na 22.98977 +Nd 144.24000 +Ne 20.17970 +Ni 58.69000 +Np 237.04800 +Pb 207.20000 +Pd 106.42000 +Pm 147.00000 +Pr 140.90765 +Pu 244.00000 +Ra 226.02500 +Rb 85.46780 +Re 186.20700 +Rn 222.00000 +Ru 101.07000 +S 32.06600 +Sb 121.75000 +Sc 44.95591 +Se 78.96000 +Si 28.08550 +Sm 150.36000 +Sn 118.71000 +Sr 87.62000 +Tb 158.92534 +Tc 98.00000 +Th 232.03810 +Ti 47.88000 +Tl 204.38330 +Tm 168.93421 +U 238.02890 +V 50.94150 +W 183.85000 +Xe 131.29000 +Y 88.90585 +Yb 173.04000 +Zn 65.39000 +Zr 91.22400 ++-------------------------------------------------------------------- +basis species ++-------------------------------------------------------------------- +H2O + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 08-feb-1994 +* mol.wt. = 18.015 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 H 1.0000 O +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: supcrt92 [see 92joh/oel] ] +* delG0f = -56.688 kcal/mol [reported] +* delH0f = -68.317 kcal/mol [reported] +* S0PrTr = 16.712 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ag+ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 107.868 g/mol +* DHazero = 2.5 + charge = 1.0 +**** + 1 element(s): + 1.0000 Ag +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 18.427 kcal/mol [reported] +* delH0f = 25.275 kcal/mol [reported] +* S0PrTr = 17.540 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Al+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 10-jan-1993 +* mol.wt. = 26.982 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Al +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -116.543 kcal/mol [reported] +* delH0f = -128.681 kcal/mol [reported] +* S0PrTr = -80.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Am+++ + sp.type = basis +* EQ3/6 = com, alt, nea + revised = 11-may-1995 +* mol.wt. = 243.000 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Am +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 95sil/bid ] +* delG0f = -598.698 kj/mol [reported] +* delG0f = -598.698 kj/mol [calculated] +* delH0f = -616.700 kj/mol [reported] +* S0PrTr = -201.000 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ar(aq) + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 39.948 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 1.0000 Ar +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = 3.900 kcal/mol [reported] +* delH0f = -2.870 kcal/mol [reported] +* S0PrTr = 14.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Au+ + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 196.967 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 1 element(s): + 1.0000 Au +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 39.000 kcal/mol [reported] +* delH0f = 47.580 kcal/mol [reported] +* S0PrTr = 24.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +B(OH)3(aq) + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 61.833 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 B 3.0000 H 3.0000 O +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = -231.540 kcal/mol [reported] +* delH0f = -256.820 kcal/mol [reported] +* S0PrTr = 37.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 137.327 g/mol +* DHazero = 5.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Ba +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -134.030 kcal/mol [reported] +* delH0f = -128.500 kcal/mol [reported] +* S0PrTr = 2.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Be++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 26-jun-1990 +* mol.wt. = 9.012 g/mol +* DHazero = 8.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Be +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -83.500 kcal/mol [reported] +* delH0f = -91.500 kcal/mol [reported] +* S0PrTr = -55.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Br- + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 30-jun-1993 +* mol.wt. = 79.904 g/mol +* DHazero = 3.0 + charge = -1.0 +**** + 1 element(s): + 1.0000 Br +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -24.870 kcal/mol [reported] +* delH0f = -29.040 kcal/mol [reported] +* S0PrTr = 19.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 40.078 g/mol +* DHazero = 6.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Ca +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -132.120 kcal/mol [reported] +* delH0f = -129.800 kcal/mol [reported] +* S0PrTr = -13.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 112.411 g/mol +* DHazero = 5.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Cd +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -18.560 kcal/mol [reported] +* delH0f = -18.140 kcal/mol [reported] +* S0PrTr = -17.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ce+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 140.115 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Ce +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -161.600 kcal/mol [reported] +* delH0f = -167.400 kcal/mol [reported] +* S0PrTr = -49.000 cal/(mol*K) [reported] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Cl- + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 30-jun-1993 +* mol.wt. = 35.453 g/mol +* DHazero = 3.0 + charge = -1.0 +**** + 1 element(s): + 1.0000 Cl +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -31.379 kcal/mol [reported] +* delH0f = -39.933 kcal/mol [reported] +* S0PrTr = 13.560 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 58.933 g/mol +* DHazero = 6.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Co +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -13.000 kcal/mol [reported] +* delH0f = -13.900 kcal/mol [reported] +* S0PrTr = -27.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CrO4-- + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-apr-1990 +* mol.wt. = 115.994 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 1.0000 Cr 4.0000 O +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -173.940 kcal/mol [reported] +* delH0f = -210.600 kcal/mol [reported] +* S0PrTr = 12.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cs+ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 132.905 g/mol +* DHazero = 2.5 + charge = 1.0 +**** + 1 element(s): + 1.0000 Cs +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -69.710 kcal/mol [reported] +* delH0f = -61.670 kcal/mol [reported] +* S0PrTr = 31.750 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 63.546 g/mol +* DHazero = 6.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Cu +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 15.675 kcal/mol [reported] +* delH0f = 15.700 kcal/mol [reported] +* S0PrTr = -23.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Dy+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 162.500 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Dy +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -158.700 kcal/mol [reported] +* delH0f = -166.500 kcal/mol [reported] +* S0PrTr = -55.200 cal/(mol*K) [reported] +* Selec = 1.317 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Er+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 167.260 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Er +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -159.900 kcal/mol [reported] +* delH0f = -168.500 kcal/mol [reported] +* S0PrTr = -58.300 cal/(mol*K) [reported] +* Selec = 1.317 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 151.965 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Eu +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -137.300 kcal/mol [reported] +* delH0f = -144.700 kcal/mol [reported] +* S0PrTr = -53.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +F- + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 30-jun-1993 +* mol.wt. = 18.998 g/mol +* DHazero = 3.5 + charge = -1.0 +**** + 1 element(s): + 1.0000 F +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -67.340 kcal/mol [reported] +* delH0f = -80.150 kcal/mol [reported] +* S0PrTr = -3.150 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 26-jun-1990 +* mol.wt. = 55.847 g/mol +* DHazero = 6.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Fe +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel, 85hel, 89sho/hel2 ] +* delG0f = -21.870 kcal/mol [reported] +* delH0f = -22.050 kcal/mol [reported] +* S0PrTr = -25.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ga+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 69.723 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Ga +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -38.000 kcal/mol [reported] +* delH0f = -50.600 kcal/mol [reported] +* S0PrTr = -79.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Gd+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 157.250 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Gd +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -158.600 kcal/mol [reported] +* delH0f = -164.200 kcal/mol [reported] +* S0PrTr = -49.200 cal/(mol*K) [reported] +* Selec = 0.988 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +H+ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 1.008 g/mol +* DHazero = 9.0 + charge = 1.0 +**** + 1 element(s): + 1.0000 H +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 0.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H2AsO4- + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 01-jul-1993 +* mol.wt. = 140.935 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 As 2.0000 H 4.0000 O +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -180.010 kcal/mol [reported] +* delH0f = -217.390 kcal/mol [reported] +* S0PrTr = 28.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HCO3- + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 61.017 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 C 1.0000 H 3.0000 O +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -140.282 kcal/mol [reported] +* delH0f = -164.898 kcal/mol [reported] +* S0PrTr = 23.530 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HPO4-- + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 01-jul-1993 +* mol.wt. = 95.979 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 H 4.0000 O 1.0000 P +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -260.310 kcal/mol [reported] +* delH0f = -308.815 kcal/mol [reported] +* S0PrTr = -8.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +He(aq) + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 4.003 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 1.0000 He +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = 4.658 kcal/mol [reported] +* delH0f = -0.150 kcal/mol [reported] +* S0PrTr = 14.020 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Hf++++ Hf + sp.type = basis +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 178.490 g/mol +* DHazero = 11.0 + charge = 4.0 +**** + 1 element(s): + 1.0000 Hf +**** +* gflag = 1 [reported delG0f used] +* ref-state data [source: 96joh ] +* delG0f = -141.849 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Hg++ + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 02-jul-1993 +* mol.wt. = 200.590 g/mol +* DHazero = 5.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Hg +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 39.360 kcal/mol [reported] +* delH0f = 40.670 kcal/mol [reported] +* S0PrTr = -8.680 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ho+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 164.930 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Ho +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -161.400 kcal/mol [reported] +* delH0f = -169.000 kcal/mol [reported] +* S0PrTr = -54.300 cal/(mol*K) [reported] +* Selec = 1.346 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +I- + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 01-jul-1993 +* mol.wt. = 126.904 g/mol +* DHazero = 3.0 + charge = -1.0 +**** + 1 element(s): + 1.0000 I +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -12.410 kcal/mol [reported] +* delH0f = -13.600 kcal/mol [reported] +* S0PrTr = 25.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +In+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 114.820 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 In +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -23.400 kcal/mol [reported] +* delH0f = -25.000 kcal/mol [reported] +* S0PrTr = -63.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K+ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 39.098 g/mol +* DHazero = 3.0 + charge = 1.0 +**** + 1 element(s): + 1.0000 K +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -67.510 kcal/mol [reported] +* delH0f = -60.270 kcal/mol [reported] +* S0PrTr = 24.150 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Kr(aq) + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 83.800 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 1.0000 Kr +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = 3.554 kcal/mol [reported] +* delH0f = -3.650 kcal/mol [reported] +* S0PrTr = 15.060 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +La+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 26-jun-1990 +* mol.wt. = 138.905 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 La +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -164.000 kcal/mol [reported] +* delH0f = -169.600 kcal/mol [reported] +* S0PrTr = -52.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Li+ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 6.941 g/mol +* DHazero = 6.0 + charge = 1.0 +**** + 1 element(s): + 1.0000 Li +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -69.933 kcal/mol [reported] +* delH0f = -66.552 kcal/mol [reported] +* S0PrTr = 2.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Lu+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 174.967 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Lu +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -159.400 kcal/mol [reported] +* delH0f = -167.900 kcal/mol [reported] +* S0PrTr = -63.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Mg++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 24.305 g/mol +* DHazero = 8.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Mg +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -108.505 kcal/mol [reported] +* delH0f = -111.367 kcal/mol [reported] +* S0PrTr = -33.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 26-jun-1990 +* mol.wt. = 54.938 g/mol +* DHazero = 6.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Mn +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -54.500 kcal/mol [reported] +* delH0f = -52.724 kcal/mol [reported] +* S0PrTr = -17.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MoO4-- + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 159.938 g/mol +* DHazero = 4.5 + charge = -2.0 +**** + 2 element(s): + 1.0000 Mo 4.0000 O +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -199.900 kcal/mol [reported] +* delH0f = -238.500 kcal/mol [reported] +* S0PrTr = 6.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NH3(aq) + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 03-nov-1993 +* mol.wt. = 17.031 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 H 1.0000 N +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = -6.383 kcal/mol [reported] +* delH0f = -19.440 kcal/mol [reported] +* S0PrTr = 25.770 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na+ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 22.990 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 1 element(s): + 1.0000 Na +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -62.591 kcal/mol [reported] +* delH0f = -57.433 kcal/mol [reported] +* S0PrTr = 13.960 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Nd+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 144.240 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Nd +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -160.600 kcal/mol [reported] +* delH0f = -166.500 kcal/mol [reported] +* S0PrTr = -49.500 cal/(mol*K) [reported] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ne(aq) + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 20.180 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 1.0000 Ne +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = 4.565 kcal/mol [reported] +* delH0f = -0.870 kcal/mol [reported] +* S0PrTr = 16.740 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 58.690 g/mol +* DHazero = 6.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Ni +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -10.900 kcal/mol [reported] +* delH0f = -12.900 kcal/mol [reported] +* S0PrTr = -30.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Np++++ + sp.type = basis +* EQ3/6 = com, alt + revised = 13-dec-1993 +* mol.wt. = 237.048 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 1 element(s): + 1.0000 Np +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 84lem ] +* delG0f = -502.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -389.000 j/(mol*K) [reported] +* Selec = 4.576 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pb++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 01-jul-1993 +* mol.wt. = 207.200 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Pb +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -5.710 kcal/mol [reported] +* delH0f = 0.220 kcal/mol [reported] +* S0PrTr = 4.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pd++ + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 12-jul-1987 +* mol.wt. = 106.420 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Pd +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 42.200 kcal/mol [reported] +* delH0f = 42.080 kcal/mol [reported] +* S0PrTr = -22.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pm+++ + sp.type = basis +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 147.000 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Pm +**** +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 76mor ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = -662.961 kj/mol [calculated] +* delH0f = -688.000 kj/mol [reported] +* S0PrTr = -209.000 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pr+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 140.908 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Pr +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -162.600 kcal/mol [reported] +* delH0f = -168.800 kcal/mol [reported] +* S0PrTr = -50.000 cal/(mol*K) [reported] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pu++++ + sp.type = basis +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 244.000 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 1 element(s): + 1.0000 Pu +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -481.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -389.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ra++ + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 226.025 g/mol +* DHazero = 5.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Ra +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -134.200 kcal/mol [reported] +* delH0f = -126.100 kcal/mol [reported] +* S0PrTr = 13.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Rb+ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 85.468 g/mol +* DHazero = 2.5 + charge = 1.0 +**** + 1 element(s): + 1.0000 Rb +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -67.800 kcal/mol [reported] +* delH0f = -60.020 kcal/mol [reported] +* S0PrTr = 28.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ReO4- + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 250.205 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 O 1.0000 Re +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -166.000 kcal/mol [reported] +* delH0f = -188.200 kcal/mol [reported] +* S0PrTr = 48.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Rn(aq) + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 222.000 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 1.0000 Rn +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = 2.790 kcal/mol [reported] +* delH0f = -5.000 kcal/mol [reported] +* S0PrTr = 16.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +RuO4-- + sp.type = basis +* EQ3/6 = com, alt + revised = 12-oct-1990 +* mol.wt. = 165.068 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 O 1.0000 Ru +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 85rar 1 ] +* delG0f = -306.600 kj/mol [reported] +* delG0f = -306.600 kj/mol [calculated] +* delH0f = -457.000 kj/mol [reported] +* S0PrTr = 64.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +SO4-- + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 01-jul-1993 +* mol.wt. = 96.064 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 O 1.0000 S +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -177.930 kcal/mol [reported] +* delH0f = -217.400 kcal/mol [reported] +* S0PrTr = 4.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sb(OH)3(aq) + sp.type = basis +* EQ3/6 = com, alt + revised = 19-aug-1993 +* mol.wt. = 172.772 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Sb +**** +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -644.700 kj/mol [reported] +* delG0f = -644.700 kj/mol [calculated] +* delH0f = -773.600 kj/mol [reported] +* S0PrTr = 116.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Sc+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 44.956 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Sc +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -140.200 kcal/mol [reported] +* delH0f = -146.800 kcal/mol [reported] +* S0PrTr = -61.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SeO3-- + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 126.958 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 3.0000 O 1.0000 Se +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -88.400 kcal/mol [reported] +* delH0f = -121.700 kcal/mol [reported] +* S0PrTr = 3.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SiO2(aq) + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 10-apr-1991 +* mol.wt. = 60.084 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 O 1.0000 Si +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = -199.190 kcal/mol [reported] +* delH0f = -209.775 kcal/mol [reported] +* S0PrTr = 18.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sm+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 150.360 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Sm +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -159.100 kcal/mol [reported] +* delH0f = -165.200 kcal/mol [reported] +* S0PrTr = -50.700 cal/(mol*K) [reported] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Sn++ + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 118.710 g/mol +* DHazero = 6.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Sn +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -6.630 kcal/mol [reported] +* delH0f = -2.100 kcal/mol [reported] +* S0PrTr = -3.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 87.620 g/mol +* DHazero = 5.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Sr +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -134.760 kcal/mol [reported] +* delH0f = -131.670 kcal/mol [reported] +* S0PrTr = -7.530 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Tb+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 158.925 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Tb +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -159.500 kcal/mol [reported] +* delH0f = -166.900 kcal/mol [reported] +* S0PrTr = -54.000 cal/(mol*K) [reported] +* Selec = 1.218 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TcO4- + sp.type = basis +* EQ3/6 = com, alt + revised = 20-jul-1983 +* mol.wt. = 161.998 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 O 1.0000 Tc +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 84rar ] +* delG0f = -623.800 kj/mol [reported] +* delG0f = -623.800 kj/mol [calculated] +* delH0f = -716.300 kj/mol [reported] +* S0PrTr = 199.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Th++++ + sp.type = basis +* EQ3/6 = com, alt, pit + revised = 06-feb-1983 +* mol.wt. = 232.038 g/mol +* DHazero = 11.0 + charge = 4.0 +**** + 1 element(s): + 1.0000 Th +**** +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 76fug/oet ] +* delG0f = N/A +* delG0f = -168.620 kcal/mol [calculated] +* delH0f = -183.800 kcal/mol [reported] +* S0PrTr = -101.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ti(OH)4(aq) + sp.type = basis +* EQ3/6 = com, alt + revised = 24-feb-1988 +* mol.wt. = 115.909 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Ti +**** +* gflag = 1 [reported delG0f used] +* ref-state data [source: 81bar/lan ] +* delG0f = -313.100 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tl+ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 204.383 g/mol +* DHazero = 2.5 + charge = 1.0 +**** + 1 element(s): + 1.0000 Tl +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -7.740 kcal/mol [reported] +* delH0f = 1.280 kcal/mol [reported] +* S0PrTr = 30.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Tm+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 168.934 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Tm +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -159.900 kcal/mol [reported] +* delH0f = -168.500 kcal/mol [reported] +* S0PrTr = -58.100 cal/(mol*K) [reported] +* Selec = 1.218 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2++ + sp.type = basis +* EQ3/6 = com, alt, pit, nea + revised = 28-jun-1993 +* mol.wt. = 270.028 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 2.0000 O 1.0000 U +**** +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 89cox/wag ] +* delG0f = -952.551 kj/mol [reported] +* delG0f = -952.551 kj/mol [calculated] +* delH0f = -1019.000 kj/mol [reported] +* S0PrTr = -98.200 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +VO++ + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 12-apr-1990 +* mol.wt. = 66.941 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 O 1.0000 V +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -106.700 kcal/mol [reported] +* delH0f = -116.300 kcal/mol [reported] +* S0PrTr = -32.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +WO4-- + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 28-feb-1990 +* mol.wt. = 247.848 g/mol +* DHazero = 5.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 O 1.0000 W +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -219.150 kcal/mol [reported] +* delH0f = -257.100 kcal/mol [reported] +* S0PrTr = 9.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Xe(aq) + sp.type = basis +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 131.290 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 1.0000 Xe +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = 3.225 kcal/mol [reported] +* delH0f = -4.510 kcal/mol [reported] +* S0PrTr = 14.620 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Y+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 88.906 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Y +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -163.800 kcal/mol [reported] +* delH0f = -170.900 kcal/mol [reported] +* S0PrTr = -60.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Yb+++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 25-oct-1993 +* mol.wt. = 173.040 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Yb +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -153.000 kcal/mol [reported] +* delH0f = -160.300 kcal/mol [reported] +* S0PrTr = -56.900 cal/(mol*K) [reported] +* Selec = 0.988 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Zn++ + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 02-jul-1993 +* mol.wt. = 65.390 g/mol +* DHazero = 6.0 + charge = 2.0 +**** + 1 element(s): + 1.0000 Zn +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -35.200 kcal/mol [reported] +* delH0f = -36.660 kcal/mol [reported] +* S0PrTr = -26.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zr(OH)2++ + sp.type = basis +* EQ3/6 = com, alt + revised = 12-oct-1990 +* mol.wt. = 125.239 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Zr +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 74nau/ryz ] +* delG0f = -238.400 kcal/mol [reported] +* delG0f = -238.400 kcal/mol [calculated] +* delH0f = -270.000 kcal/mol [reported] +* S0PrTr = -16.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +O2(g) + sp.type = basis +* EQ3/6 = com, alt, sup, pit + revised = 30-jun-1993 +* mol.wt. = 31.999 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 2.0000 O +**** +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 82wag/eva, 60kel ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 49.029 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +auxiliary basis species ++-------------------------------------------------------------------- +HS- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 33.074 g/mol +* DHazero = 3.5 + charge = -1.0 +**** + 2 element(s): + 1.0000 H 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 HS- -2.0000 O2(g) + 1.0000 H+ 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 146.7859 132.5203 116.0105 100.8144 + 85.7147 73.6540 63.7280 55.2988 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 2.860 kcal/mol [reported] +* delH0f = -3.850 kcal/mol [reported] +* S0PrTr = 16.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Acetic_acid(aq) CH3COOH + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 30-mar-1992 +* mol.wt. = 60.053 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 C 4.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Acetic_acid(aq) -2.0000 O2(g) + 2.0000 H+ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 150.4629 136.1956 119.6474 104.3591 + 89.0847 76.7888 66.5546 57.6870 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -94.760 kcal/mol [reported] +* delH0f = -116.100 kcal/mol [reported] +* S0PrTr = 42.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +S2-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 13-aug-1993 +* mol.wt. = 64.132 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 1 element(s): + 2.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 S2-- -1.0000 H2O + 0.5000 O2(g) 2.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -35.3940 -31.8181 -27.6991 -23.9333 + -20.2251 -17.2986 -14.9278 -12.9648 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 19.000 kcal/mol [reported] +* delH0f = 7.200 kcal/mol [reported] +* S0PrTr = 6.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +S2O3-- + sp.type = aux +* EQ3/6 = com, alt, sup, pit + revised = 01-jul-1993 +* mol.wt. = 112.130 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 3.0000 O 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 S2O3-- -2.0000 O2(g) + -1.0000 H2O 2.0000 H+ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 141.7633 127.7428 111.4056 96.2629 + 81.0889 68.8326 58.5915 49.6801 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -124.900 kcal/mol [reported] +* delH0f = -155.000 kcal/mol [reported] +* S0PrTr = 16.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Glycine(aq) C2H5NO2 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 75.067 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 5.0000 H 1.0000 N + 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Glycine(aq) -1.0000 H2O + 0.5000 O2(g) 1.0000 Acetic_acid(aq) + 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -36.0711 -32.3716 -28.0435 -24.0019 + -19.9217 -16.6155 -13.8739 -11.5611 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -88.618 kcal/mol [reported] +* delH0f = -122.846 kcal/mol [reported] +* S0PrTr = 37.840 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Acetone(aq) CH3COCH3 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 30-mar-1992 +* mol.wt. = 58.080 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 C 6.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Acetone(aq) -1.0000 O2(g) + 1.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 83.5013 75.9688 67.3089 59.3954 + 51.6015 45.4475 40.4588 36.3204 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -38.500 kcal/mol [reported] +* delH0f = -61.720 kcal/mol [reported] +* S0PrTr = 44.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ag++ + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 07-mar-1990 +* mol.wt. = 107.868 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Ag +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ag++ -0.5000 H2O + 0.2500 O2(g) 1.0000 Ag+ + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.1825 12.8490 12.4800 12.1559 + 11.8600 11.6615 11.5499 11.5247 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 64.300 kcal/mol [reported] +* delH0f = 64.200 kcal/mol [reported] +* S0PrTr = -21.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Alanine(aq) C3H7NO2 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 89.094 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 3.0000 C 7.0000 H 1.0000 N + 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Alanine(aq) -0.7500 O2(g) + -0.5000 NH3(aq) 0.5000 H2O + 1.5000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 55.8954 50.7822 44.8528 39.3802 + 33.9305 29.5791 26.0196 23.0540 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -88.800 kcal/mol [reported] +* delH0f = -132.130 kcal/mol [reported] +* S0PrTr = 40.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Am++ + sp.type = aux +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 243.000 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Am +**** + 5 species in aqueous dissociation reaction: + -1.0000 Am++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Am+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 66.1513 59.6547 52.2062 45.4122 + 38.7343 33.4750 29.2186 25.7018 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 95sil/bid ] +* delG0f = -376.780 kj/mol [reported] +* delG0f = -376.780 kj/mol [calculated] +* delH0f = -354.633 kj/mol [reported] +* S0PrTr = -1.000 j/(mol*K) [reported] +* Selec = 4.132 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Am++++ + sp.type = aux +* EQ3/6 = com, alt, nea + revised = 11-may-1995 +* mol.wt. = 243.000 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 1 element(s): + 1.0000 Am +**** + 5 species in aqueous dissociation reaction: + -1.0000 Am++++ -0.5000 H2O + 0.2500 O2(g) 1.0000 Am+++ + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 24.5110 23.4319 22.1743 21.0053 + 19.8277 18.8750 18.0917 17.4343 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 95sil/bid ] +* delG0f = -346.358 kj/mol [reported] +* delG0f = -346.358 kj/mol [calculated] +* delH0f = -406.000 kj/mol [reported] +* S0PrTr = -406.000 j/(mol*K) [reported] +* Selec = 3.561 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmO2+ + sp.type = aux +* EQ3/6 = com, alt, nea + revised = 11-may-1995 +* mol.wt. = 274.999 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Am 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 AmO2+ -2.0000 H+ + 0.5000 O2(g) 1.0000 Am+++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.4171 16.8331 15.0186 13.3245 + 11.5938 10.1707 8.9492 7.8728 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 95sil/bid ] +* delG0f = -739.796 kj/mol [reported] +* delG0f = -739.796 kj/mol [calculated] +* delH0f = -804.260 kj/mol [reported] +* S0PrTr = -21.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmO2++ + sp.type = aux +* EQ3/6 = com, alt, nea + revised = 11-may-1995 +* mol.wt. = 274.999 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Am 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 AmO2++ -1.0000 H+ + 0.5000 H2O 0.7500 O2(g) + 1.0000 Am+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 24.7885 23.0357 21.0354 19.2042 + 17.3881 15.9426 14.7517 13.7464 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 95sil/bid ] +* delG0f = -585.801 kj/mol [reported] +* delG0f = -585.801 kj/mol [calculated] +* delH0f = -650.760 kj/mol [reported] +* S0PrTr = -88.000 j/(mol*K) [reported] +* Selec = 4.576 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AsH3(aq) + sp.type = aux +* EQ3/6 = com, alt + revised = 12-apr-1990 +* mol.wt. = 77.945 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 As 3.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 AsH3(aq) -2.0000 O2(g) + 1.0000 H+ 1.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 164.6326 149.3941 131.6625 115.0493 + 98.0148 83.6273 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 69ser/kho ] +* delG0f = 23.800 kcal/mol [reported] +* delG0f = 23.800 kcal/mol [calculated] +* delH0f = 10.900 kcal/mol [reported] +* S0PrTr = 12.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Au+++ + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 196.967 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Au +**** + 5 species in aqueous dissociation reaction: + -1.0000 Au+++ -1.0000 H2O + 0.5000 O2(g) 1.0000 Au+ + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5503 5.7998 7.2865 8.6916 + 10.1426 11.3749 12.4808 13.5277 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 103.600 kcal/mol [reported] +* delH0f = 96.930 kcal/mol [reported] +* S0PrTr = -57.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BH4- + sp.type = aux +* EQ3/6 = com, alt + revised = 22-nov-1983 +* mol.wt. = 14.843 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 B 4.0000 H +**** + 5 species in aqueous dissociation reaction: + -1.0000 BH4- -2.0000 O2(g) + -1.0000 H+ 1.0000 B(OH)3(aq) + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 253.9285 231.3061 205.4439 181.9419 + 158.9499 140.9660 126.5478 114.7869 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = 114.350 kj/mol [reported] +* delG0f = 114.350 kj/mol [calculated] +* delH0f = 48.160 kj/mol [reported] +* S0PrTr = 110.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Benzene(aq) C6H6 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 08-mar-1990 +* mol.wt. = 78.114 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 6.0000 C 6.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 Benzene(aq) -3.0000 H2O + -1.5000 O2(g) 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 117.5750 107.1779 95.1697 84.1447 + 73.2332 64.5784 57.5435 51.7230 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 32.000 kcal/mol [reported] +* delH0f = 12.230 kcal/mol [reported] +* S0PrTr = 35.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Br3- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 27-mar-1992 +* mol.wt. = 239.712 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 1 element(s): + 3.0000 Br +**** + 5 species in aqueous dissociation reaction: + -1.0000 Br3- -1.0000 H2O + 0.5000 O2(g) 2.0000 H+ + 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.5553 -5.6205 -4.8034 -4.3116 + -4.1386 -4.3287 -4.8459 -5.7746 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -25.590 kcal/mol [reported] +* delH0f = -31.170 kcal/mol [reported] +* S0PrTr = 51.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BrO- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 27-mar-1992 +* mol.wt. = 95.903 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Br 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 BrO- 0.5000 O2(g) + 1.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.8339 12.3658 11.8796 11.4770 + 11.1209 10.8730 10.6986 10.5768 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -8.000 kcal/mol [reported] +* delH0f = -22.500 kcal/mol [reported] +* S0PrTr = 10.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BrO3- + sp.type = aux +* EQ3/6 = com, alt, sup, pit + revised = 30-jun-1993 +* mol.wt. = 127.902 g/mol +* DHazero = 3.5 + charge = -1.0 +**** + 2 element(s): + 1.0000 Br 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 BrO3- 1.0000 Br- + 1.5000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 22.3652 21.4918 20.4903 19.5754 + 18.6712 17.9496 17.3516 16.8328 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 4.450 kcal/mol [reported] +* delH0f = -16.030 kcal/mol [reported] +* S0PrTr = 38.650 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BrO4- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 27-mar-1992 +* mol.wt. = 143.902 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Br 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 BrO4- 1.0000 Br- + 2.0000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 41.0398 38.9007 36.4050 34.0911 + 31.7748 29.9089 28.3585 27.0250 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 28.200 kcal/mol [reported] +* delH0f = 3.100 kcal/mol [reported] +* S0PrTr = 47.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Butanoic_acid(aq) C3H7COOH + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 24-mar-1993 +* mol.wt. = 88.106 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 C 8.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Butanoic_acid(aq) -1.0000 O2(g) + 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 79.0395 72.0619 64.0332 56.7010 + 49.4929 43.8191 39.2416 35.4783 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -91.210 kcal/mol [reported] +* delH0f = -127.950 kcal/mol [reported] +* S0PrTr = 56.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CN- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 26.018 g/mol +* DHazero = 3.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 C 1.0000 N +**** + 5 species in aqueous dissociation reaction: + -1.0000 CN- -2.0000 H2O + -0.5000 O2(g) 1.0000 HCO3- + 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 60.2240 54.6014 48.1518 42.2597 + 36.4529 31.8638 28.1439 25.0691 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 41.200 kcal/mol [reported] +* delH0f = 36.000 kcal/mol [reported] +* S0PrTr = 22.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CO(aq) + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 28.010 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 C 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CO(aq) -1.0000 H2O + -0.5000 O2(g) 1.0000 H+ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 44.6882 40.2511 34.9396 29.8770 + 24.6477 20.2817 16.5031 13.0658 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/mck ] +* delG0f = -28.682 kcal/mol [reported] +* delH0f = -28.910 kcal/mol [reported] +* S0PrTr = 24.530 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ce++ + sp.type = aux +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 140.115 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Ce +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ce++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Ce+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -84.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Ce++ -1.0000 Ce+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 84.400 [source: 95spa/bru ] +* delG0f = -305.086 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ce++++ + sp.type = aux +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 140.115 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 1 element(s): + 1.0000 Ce +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ce++++ -0.5000 H2O + 0.2500 O2(g) 1.0000 Ce+++ + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.6400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Ce++++ -1.0000 Ce+++ +* -1.0000 H+ -0.2500 O2(g) +* 0.5000 H2O +* ref-state data: +* logK = -8.640 [source: 95spa/bru ] +* delG0f = -121.469 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ClO- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 27-mar-1992 +* mol.wt. = 51.452 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 ClO- 0.5000 O2(g) + 1.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.5277 16.5506 15.4820 14.5467 + 13.6635 12.9958 12.4773 12.0664 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -8.800 kcal/mol [reported] +* delH0f = -25.600 kcal/mol [reported] +* S0PrTr = 10.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ClO2- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 30-jun-1993 +* mol.wt. = 67.451 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Cl 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 ClO2- 1.0000 Cl- + 1.0000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 27.6270 26.0063 24.1638 22.4920 + 20.8527 19.5606 18.5119 17.6375 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 4.100 kcal/mol [reported] +* delH0f = -15.900 kcal/mol [reported] +* S0PrTr = 24.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ClO3- + sp.type = aux +* EQ3/6 = com, alt, sup, pit + revised = 30-jun-1993 +* mol.wt. = 83.451 g/mol +* DHazero = 3.5 + charge = -1.0 +**** + 2 element(s): + 1.0000 Cl 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 ClO3- 1.0000 Cl- + 1.5000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 22.6135 21.6083 20.4387 19.3524 + 18.2591 17.3697 16.6203 15.9625 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -1.900 kcal/mol [reported] +* delH0f = -24.850 kcal/mol [reported] +* S0PrTr = 38.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ClO4- + sp.type = aux +* EQ3/6 = com, alt, sup, pit + revised = 30-jun-1993 +* mol.wt. = 99.450 g/mol +* DHazero = 3.5 + charge = -1.0 +**** + 2 element(s): + 1.0000 Cl 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 ClO4- 1.0000 Cl- + 2.0000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 22.1038 21.5057 20.7944 20.1062 + 19.3756 18.7444 18.1793 17.6506 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -2.040 kcal/mol [reported] +* delH0f = -30.910 kcal/mol [reported] +* S0PrTr = 43.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co+++ + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 58.933 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Co +**** + 5 species in aqueous dissociation reaction: + -1.0000 Co+++ -0.5000 H2O + 0.2500 O2(g) 1.0000 Co++ + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.3460 12.2091 12.0918 12.0214 + 12.0011 12.0426 12.1412 12.2910 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 32.000 kcal/mol [reported] +* delH0f = 22.000 kcal/mol [reported] +* S0PrTr = -73.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cr++ + sp.type = aux +* EQ3/6 = com, alt + revised = 24-may-1990 +* mol.wt. = 51.996 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Cr +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cr++ -2.0000 H2O + -1.0000 O2(g) 1.0000 CrO4-- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.2951 18.7390 15.5565 12.4046 + 9.0095 6.0174 3.2565 0.5169 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 76del/hal ] +* delG0f = -35.000 kcal/mol [reported] +* delH0f = -34.300 kcal/mol [reported] +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cr+++ + sp.type = aux +* EQ3/6 = com, alt, pit + revised = 12-apr-1990 +* mol.wt. = 51.996 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Cr +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cr+++ -2.5000 H2O + -0.7500 O2(g) 1.0000 CrO4-- + 5.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.8220 -10.5579 -9.3721 -8.5560 + -8.0734 -8.0319 -8.3521 -9.0879 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 76del/hal ] +* delG0f = -46.500 kcal/mol [reported] +* delG0f = -46.624 kcal/mol [calculated] +* delH0f = -57.000 kcal/mol [reported] +* S0PrTr = -76.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CrO4--- + sp.type = aux +* EQ3/6 = com, alt + revised = 29-may-1984 +* mol.wt. = 115.994 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 2 element(s): + 1.0000 Cr 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CrO4--- -6.0000 H+ + 0.5000 O2(g) 1.0000 Cr+++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 29.6043 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 76del/hal ] +* delG0f = -176.300 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cu+ + sp.type = aux +* EQ3/6 = com, alt, sup, pit + revised = 21-may-1990 +* mol.wt. = 63.546 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 1 element(s): + 1.0000 Cu +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cu+ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Cu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.4227 18.0458 15.2959 12.7688 + 10.2566 8.2391 6.5581 5.1063 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 11.950 kcal/mol [reported] +* delH0f = 17.132 kcal/mol [reported] +* S0PrTr = 9.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Dy++ + sp.type = aux +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 162.500 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Dy +**** + 5 species in aqueous dissociation reaction: + -1.0000 Dy++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Dy+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -61.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Dy++ -1.0000 Dy+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 61.800 [source: 95spa/bru ] +* delG0f = -271.354 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Er++ + sp.type = aux +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 167.260 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Er +**** + 5 species in aqueous dissociation reaction: + -1.0000 Er++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Er+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -70.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Er++ -1.0000 Er+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 70.900 [source: 95spa/bru ] +* delG0f = -284.969 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ethanamine(aq) C2H5NH2 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 45.084 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 C 7.0000 H 1.0000 N +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ethanamine(aq) -1.0000 O2(g) + 1.0000 Acetic_acid(aq) 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 86.2387 78.7564 70.1523 62.2889 + 54.5452 48.4346 43.4891 39.4048 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 6.300 kcal/mol [reported] +* delH0f = -23.830 kcal/mol [reported] +* S0PrTr = 33.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ethane(aq) C2H6 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 08-mar-1990 +* mol.wt. = 30.070 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 C 6.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ethane(aq) -1.5000 O2(g) + 1.0000 Acetic_acid(aq) 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 118.8332 108.1637 95.8180 84.4835 + 73.2769 64.3967 57.1733 51.1553 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -3.886 kcal/mol [reported] +* delH0f = -24.650 kcal/mol [reported] +* S0PrTr = 26.810 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ethanol(aq) C2H5OH + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 46.069 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 C 6.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ethanol(aq) -1.0000 O2(g) + 1.0000 Acetic_acid(aq) 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 87.0011 79.2510 70.3261 62.1520 + 54.0800 47.6893 42.4980 38.1890 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -43.330 kcal/mol [reported] +* delH0f = -68.650 kcal/mol [reported] +* S0PrTr = 35.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ethylene(aq) C2H4 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 28.054 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 C 4.0000 H +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ethylene(aq) -1.0000 O2(g) + 1.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 92.0442 83.7167 74.0864 65.2464 + 56.5052 49.5754 43.9335 39.2242 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 19.450 kcal/mol [reported] +* delH0f = 8.570 kcal/mol [reported] +* S0PrTr = 28.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ethyne(aq) C2H2 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 26.038 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 C 2.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ethyne(aq) -1.0000 H2O + -0.5000 O2(g) 1.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 72.5112 65.9430 58.3215 51.2971 + 44.3178 38.7533 34.1942 30.3565 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 51.890 kcal/mol [reported] +* delH0f = 50.700 kcal/mol [reported] +* S0PrTr = 30.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Eu++ + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 151.965 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Eu +**** + 5 species in aqueous dissociation reaction: + -1.0000 Eu++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Eu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 30.2917 26.7869 22.6805 18.8572 + 15.0084 11.8855 9.2717 7.0236 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -129.100 kcal/mol [reported] +* delH0f = -126.100 kcal/mol [reported] +* S0PrTr = -2.400 cal/(mol*K) [reported] +* Selec = 0.988 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Fe+++ + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 26-jun-1990 +* mol.wt. = 55.847 g/mol +* DHazero = 9.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Fe +**** + 5 species in aqueous dissociation reaction: + -1.0000 Fe+++ -0.5000 H2O + 0.2500 O2(g) 1.0000 Fe++ + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.3541 -7.7654 -5.8970 -4.1507 + -2.3795 -0.9223 0.3233 1.4215 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel, 89sho/hel2 ] +* delG0f = -4.120 kcal/mol [reported] +* delH0f = -11.850 kcal/mol [reported] +* S0PrTr = -66.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Formic_acid(aq) HCOOH + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 24-mar-1993 +* mol.wt. = 46.026 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 2.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Formic_acid(aq) 0.5000 Acetic_acid(aq) + 0.5000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -33.4215 -30.4945 -27.1314 -24.0658 + -21.0609 -18.7078 -16.8276 -15.3162 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -88.982 kcal/mol [reported] +* delH0f = -101.680 kcal/mol [reported] +* S0PrTr = 38.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Gd++ + sp.type = aux +* EQ3/6 = com, alt + revised = 05-sep-1996 +* mol.wt. = 157.250 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Gd +**** + 5 species in aqueous dissociation reaction: + -1.0000 Gd++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Gd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -85.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Gd++ -1.0000 Gd+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 85.400 [source: 95spa/bru ] +* delG0f = -303.450 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Glycolic_acid(aq) C2H4O3 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 76.052 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 C 4.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Glycolic_acid(aq) 0.5000 O2(g) + 1.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -25.7983 -23.1923 -20.2036 -17.4763 + -14.7945 -12.6839 -10.9859 -9.6049 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -126.400 kcal/mol [reported] +* delH0f = -154.890 kcal/mol [reported] +* S0PrTr = 43.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H2(aq) + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 2.016 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 2.0000 H +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2(aq) -0.5000 O2(g) + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 49.1500 44.6575 39.4400 34.6224 + 29.8242 25.9892 22.8409 20.1881 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = 4.236 kcal/mol [reported] +* delH0f = -1.000 kcal/mol [reported] +* S0PrTr = 13.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H2AsO3- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 124.936 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 As 2.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2AsO3- -0.5000 O2(g) + 1.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 32.2039 29.0857 25.5019 22.2246 + 18.9927 16.4377 14.3659 12.6513 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -140.330 kcal/mol [reported] +* delH0f = -170.840 kcal/mol [reported] +* S0PrTr = 26.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HSO5- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 27-mar-1992 +* mol.wt. = 113.071 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 H 5.0000 O 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 HSO5- 0.5000 O2(g) + 1.0000 H+ 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.7939 18.7357 16.1656 13.6328 + 10.9274 8.5783 6.4460 4.3774 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -152.370 kcal/mol [reported] +* delH0f = -185.380 kcal/mol [reported] +* S0PrTr = 50.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HSe- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 27-mar-1992 +* mol.wt. = 79.968 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 H 1.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 HSe- -1.5000 O2(g) + 1.0000 H+ 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 80.8534 72.4944 62.7431 53.6888 + 44.5970 37.2399 31.0882 25.7467 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 10.500 kcal/mol [reported] +* delH0f = 3.800 kcal/mol [reported] +* S0PrTr = 19.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Hg2++ + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 02-jul-1993 +* mol.wt. = 401.180 g/mol +* DHazero = 4.0 + charge = 2.0 +**** + 1 element(s): + 2.0000 Hg +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hg2++ -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 2.0000 Hg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.9315 10.7589 9.4157 8.2034 + 7.0204 6.0787 5.2835 4.5622 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 36.710 kcal/mol [reported] +* delH0f = 39.870 kcal/mol [reported] +* S0PrTr = -15.660 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ho++ + sp.type = aux +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 164.930 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Ho +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ho++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -68.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Ho++ -1.0000 Ho+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 68.100 [source: 95spa/bru ] +* delG0f = -282.649 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +I3- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 30-mar-1992 +* mol.wt. = 380.713 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 1 element(s): + 3.0000 I +**** + 5 species in aqueous dissociation reaction: + -1.0000 I3- -1.0000 H2O + 0.5000 O2(g) 2.0000 H+ + 3.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -26.0553 -23.2786 -20.3484 -17.9404 + -15.9025 -14.6411 -13.9997 -13.9848 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -12.300 kcal/mol [reported] +* delH0f = -12.300 kcal/mol [reported] +* S0PrTr = 57.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +IO- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 30-mar-1992 +* mol.wt. = 142.904 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 I 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 IO- 0.5000 O2(g) + 1.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.5827 2.3529 3.3281 4.2921 + 5.3133 6.1805 6.9337 7.6021 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -9.200 kcal/mol [reported] +* delH0f = -25.700 kcal/mol [reported] +* S0PrTr = -1.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +IO3- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 174.903 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 I 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 IO3- 1.0000 I- + 1.5000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -15.9682 -13.3334 -10.3112 -7.5593 + -4.8633 -2.7504 -1.0551 0.3284 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -30.600 kcal/mol [reported] +* delH0f = -52.900 kcal/mol [reported] +* S0PrTr = 28.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +IO4- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 30-mar-1992 +* mol.wt. = 190.902 g/mol +* DHazero = 3.5 + charge = -1.0 +**** + 2 element(s): + 1.0000 I 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 IO4- 1.0000 I- + 2.0000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.7037 -1.1655 0.5508 2.0691 + 3.5070 4.5861 5.4039 6.0112 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -14.000 kcal/mol [reported] +* delH0f = -36.200 kcal/mol [reported] +* S0PrTr = 53.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +La++ + sp.type = aux +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 138.905 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 La +**** + 5 species in aqueous dissociation reaction: + -1.0000 La++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -73.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 La++ -1.0000 La+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 73.200 [source: 95spa/bru ] +* delG0f = -292.207 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Lactic_acid(aq) C3H6O3 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 90.079 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 C 6.0000 H 3.0000 O +**** + 2 species in aqueous dissociation reaction: + -1.0000 Lactic_acid(aq) 1.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.1804 10.5113 9.7286 9.0087 + 8.2988 7.7390 7.2850 6.9058 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -127.800 kcal/mol [reported] +* delH0f = -164.000 kcal/mol [reported] +* S0PrTr = 49.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Malonic_acid(aq) C3H4O4 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 104.062 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 C 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Malonic_acid(aq) -1.0000 H2O + 1.0000 O2(g) 1.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -72.7843 -65.9469 -58.0698 -50.8441 + -43.6925 -38.0161 -33.3953 -29.5565 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -175.420 kcal/mol [reported] +* delH0f = -207.870 kcal/mol [reported] +* S0PrTr = 55.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Methane(aq) CH4 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 16.043 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 C 4.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 Methane(aq) -0.2500 O2(g) + 0.5000 Ethane(aq) 0.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.8588 16.1649 14.1854 12.3467 + 10.5037 9.0205 7.7937 6.7500 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -8.234 kcal/mol [reported] +* delH0f = -21.010 kcal/mol [reported] +* S0PrTr = 20.990 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn+++ + sp.type = aux +* EQ3/6 = com, alt + revised = 27-jan-1990 +* mol.wt. = 54.938 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Mn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Mn+++ -0.5000 H2O + 0.2500 O2(g) 1.0000 H+ + 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.6897 4.8057 6.0380 7.1104 + 8.0952 8.7832 9.2496 9.5244 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 76mac ] +* delG0f = -19.600 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = -90.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MnO4-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 13-jun-1990 +* mol.wt. = 118.936 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 1.0000 Mn 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 MnO4-- -4.0000 H+ + 1.0000 Mn++ 1.0000 O2(g) + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 37.6179 35.3129 32.8916 30.9143 + 29.2475 28.2097 27.6574 27.5845 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -119.700 kcal/mol [reported] +* delH0f = -156.000 kcal/mol [reported] +* S0PrTr = 14.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +N2(aq) + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 28.013 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 2.0000 N +**** + 4 species in aqueous dissociation reaction: + -1.0000 N2(aq) -3.0000 H2O + 1.5000 O2(g) 2.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -123.4712 -112.1135 -99.2148 -87.5714 + -76.2582 -67.4642 -60.4620 -54.7940 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = 4.347 kcal/mol [reported] +* delH0f = -2.495 kcal/mol [reported] +* S0PrTr = 22.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +N3- + sp.type = aux +* EQ3/6 = com, alt, nea + revised = 03-nov-1993 +* mol.wt. = 42.020 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 1 element(s): + 3.0000 N +**** + 5 species in aqueous dissociation reaction: + -1.0000 N3- -4.0000 H2O + -1.0000 H+ 2.0000 O2(g) + 3.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -101.1390 -91.1714 -79.6524 -69.0602 + -58.5405 -50.1331 -43.2368 -37.4341 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = 348.200 kj/mol [reported] +* delG0f = 348.200 kj/mol [calculated] +* delH0f = 275.140 kj/mol [reported] +* S0PrTr = 107.710 j/(mol*K) [reported] ++-------------------------------------------------------------------- +NO2- + sp.type = aux +* EQ3/6 = com, alt, sup, pit + revised = 03-nov-1993 +* mol.wt. = 46.006 g/mol +* DHazero = 3.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 N 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 NO2- -1.0000 H+ + -1.0000 H2O 1.0000 NH3(aq) + 1.5000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -47.4380 -42.5178 -36.7888 -31.4804 + -26.1599 -21.8585 -18.2539 -15.0902 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -7.700 kcal/mol [reported] +* delH0f = -25.000 kcal/mol [reported] +* S0PrTr = 29.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NO3- + sp.type = aux +* EQ3/6 = com, alt, sup, pit + revised = 03-nov-1993 +* mol.wt. = 62.005 g/mol +* DHazero = 3.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 N 3.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 NO3- -1.0000 H+ + -1.0000 H2O 1.0000 NH3(aq) + 2.0000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -62.8645 -56.3035 -48.6988 -41.6846 + -34.6926 -29.0797 -24.4213 -20.3964 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -26.507 kcal/mol [reported] +* delH0f = -49.429 kcal/mol [reported] +* S0PrTr = 35.120 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Nd++ + sp.type = aux +* EQ3/6 = com, alt + revised = 06-sep-1996 +* mol.wt. = 144.240 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Nd +**** + 5 species in aqueous dissociation reaction: + -1.0000 Nd++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -65.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Nd++ -1.0000 Nd+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 65.100 [source: 95spa/bru ] +* delG0f = -277.756 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np+++ + sp.type = aux +* EQ3/6 = com, alt + revised = 13-dec-1993 +* mol.wt. = 237.048 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Np +**** + 5 species in aqueous dissociation reaction: + -1.0000 Np+++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Np++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.0492 18.2885 15.1350 12.2729 + 9.4786 7.2948 5.5375 4.0941 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 84lem ] +* delG0f = -517.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -179.100 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2+ + sp.type = aux +* EQ3/6 = com, alt + revised = 13-dec-1993 +* mol.wt. = 269.047 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Np 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 NpO2+ -3.0000 H+ + 0.2500 O2(g) 1.0000 Np++++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.7442 -9.8683 -9.9900 -10.1221 + -10.2950 -10.4712 -10.6768 -10.9084 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 84lem ] +* delG0f = -915.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -21.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2++ + sp.type = aux +* EQ3/6 = com, alt + revised = 13-dec-1993 +* mol.wt. = 269.047 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Np 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 NpO2++ -2.0000 H+ + 0.5000 O2(g) 1.0000 H2O + 1.0000 Np++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.0455 -9.7615 -9.4066 -9.0709 + -8.7337 -8.4626 -8.2574 -8.1042 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 84lem ] +* delG0f = -795.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -92.000 j/(mol*K) [reported] +* Selec = 3.561 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +O2(aq) + sp.type = aux +* EQ3/6 = com, alt, sup, pit + revised = 13-jun-1988 +* mol.wt. = 31.999 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 2.0000 O +**** + 2 species in aqueous dissociation reaction: + -1.0000 O2(aq) 1.0000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.6567 2.8983 3.0633 3.1076 + 3.0354 2.8742 2.6488 2.3537 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = 3.954 kcal/mol [reported] +* delH0f = -2.900 kcal/mol [reported] +* S0PrTr = 26.040 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Oxalic_acid(aq) C2H2O4 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 90.035 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 C 2.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Oxalic_acid(aq) -1.0000 H2O + 1.0000 Acetic_acid(aq) 1.5000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -105.5636 -95.7070 -84.3648 -73.9846 + -63.7444 -55.6502 -49.0940 -43.6868 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -168.640 kcal/mol [reported] +* delH0f = -194.580 kcal/mol [reported] +* S0PrTr = 44.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb++++ + sp.type = aux +* EQ3/6 = com, alt + revised = 03-jul-1989 +* mol.wt. = 207.200 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 1 element(s): + 1.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pb++++ -1.0000 H2O + 0.5000 O2(g) 1.0000 Pb++ + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.6294 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74pou ] +* delG0f = 72.300 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pentanoic_acid(aq) C4H9COOH + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 08-mar-1990 +* mol.wt. = 102.133 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 5.0000 C 10.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pentanoic_acid(aq) -1.5000 O2(g) + 2.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 118.7129 108.2358 96.1742 85.1522 + 74.3095 65.7699 58.8793 53.2203 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -89.240 kcal/mol [reported] +* delH0f = -133.690 kcal/mol [reported] +* S0PrTr = 62.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Phenol(aq) C6H5OH + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 94.113 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 C 6.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Phenol(aq) 0.5000 O2(g) + 1.0000 Benzene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -35.9422 -32.6811 -28.9030 -25.4175 + -21.9482 -19.1809 -16.9233 -15.0571 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -12.585 kcal/mol [reported] +* delH0f = -36.640 kcal/mol [reported] +* S0PrTr = 45.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pm++ + sp.type = aux +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 147.000 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Pm +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pm++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Pm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -66.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Pm++ -1.0000 Pm+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 66.000 [source: 95spa/bru ] +* delG0f = -276.836 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pr++ + sp.type = aux +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 140.908 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Pr +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pr++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -80.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Pr++ -1.0000 Pr+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 80.700 [source: 95spa/bru ] +* delG0f = -301.038 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Propanoic_acid(aq) C2H5COOH + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 24-mar-1993 +* mol.wt. = 74.079 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 C 6.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Propanoic_acid(aq) -0.5000 O2(g) + 1.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 39.1475 35.6901 31.7084 28.0628 + 24.4656 21.6219 19.3188 17.4206 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -93.450 kcal/mol [reported] +* delH0f = -122.470 kcal/mol [reported] +* S0PrTr = 49.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pu+++ + sp.type = aux +* EQ3/6 = com, alt + revised = 14-dec-1993 +* mol.wt. = 244.000 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Pu +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pu+++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Pu++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.1879 3.7825 2.1850 0.7424 + -0.6565 -1.7414 -2.6113 -3.3233 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -578.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -185.000 j/(mol*K) [reported] +* Selec = 3.561 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2+ + sp.type = aux +* EQ3/6 = com, alt + revised = 14-dec-1993 +* mol.wt. = 275.999 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 O 1.0000 Pu +**** + 5 species in aqueous dissociation reaction: + -1.0000 PuO2+ -3.0000 H+ + 0.2500 O2(g) 1.0000 Pu++++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.3879 -2.2123 -3.1386 -4.0060 + -4.9034 -5.6518 -6.3208 -6.9357 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -850.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -21.000 j/(mol*K) [reported] +* Selec = 4.576 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2++ + sp.type = aux +* EQ3/6 = com, alt + revised = 14-dec-1993 +* mol.wt. = 275.999 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 2.0000 O 1.0000 Pu +**** + 5 species in aqueous dissociation reaction: + -1.0000 PuO2++ -2.0000 H+ + 0.5000 O2(g) 1.0000 H2O + 1.0000 Pu++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.6609 -6.6781 -6.6691 -6.6494 + -6.6233 -6.5976 -6.5910 -6.6019 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -756.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -88.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ru(OH)2++ + sp.type = aux +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 135.085 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Ru +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ru(OH)2++ -1.0000 H2O + -0.5000 O2(g) 1.0000 RuO4-- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -26.6961 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -221.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru++ + sp.type = aux +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 101.070 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Ru +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ru++ -2.0000 H2O + -1.0000 O2(g) 1.0000 RuO4-- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0593 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = 150.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru+++ + sp.type = aux +* EQ3/6 = com, alt + revised = 12-oct-1990 +* mol.wt. = 101.070 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Ru +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ru+++ -2.5000 H2O + -0.7500 O2(g) 1.0000 RuO4-- + 5.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -19.7886 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = 173.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuO4(aq) + sp.type = aux +* EQ3/6 = com, alt + revised = 03-mar-1983 +* mol.wt. = 165.068 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 4.0000 O 1.0000 Ru +**** + 5 species in aqueous dissociation reaction: + -1.0000 RuO4(aq) -1.0000 H2O + 0.5000 O2(g) 1.0000 RuO4-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -15.8992 -14.8180 -13.6077 -12.5787 + -11.6837 -11.1416 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 85rar 1 ] +* delG0f = -154.000 kj/mol [reported] +* delG0f = -154.000 kj/mol [calculated] +* delH0f = -238.100 kj/mol [reported] +* S0PrTr = 156.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +RuO4- + sp.type = aux +* EQ3/6 = com, alt + revised = 03-mar-1983 +* mol.wt. = 165.068 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 O 1.0000 Ru +**** + 5 species in aqueous dissociation reaction: + -1.0000 RuO4- -0.5000 H2O + 0.2500 O2(g) 1.0000 H+ + 1.0000 RuO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.2320 -10.8778 -10.5880 -10.4455 + -10.4126 -10.5107 -10.7248 -11.0123 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 85rar 1 ] +* delG0f = -250.100 kj/mol [reported] +* delG0f = -250.100 kj/mol [calculated] +* delH0f = -332.400 kj/mol [reported] +* S0PrTr = 224.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +S2O4-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 14-apr-1992 +* mol.wt. = 128.130 g/mol +* DHazero = 5.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 S2O4-- 0.5000 O2(g) + 1.0000 S2O3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -15.2527 -13.6339 -11.7771 -10.0815 + -8.4123 -7.0961 -6.0331 -5.1588 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -143.500 kcal/mol [reported] +* delH0f = -180.100 kcal/mol [reported] +* S0PrTr = 22.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +S2O6-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 14-apr-1992 +* mol.wt. = 160.128 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 6.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 S2O6-- 1.0000 S2O3-- + 1.5000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -86.0790 -77.7720 -68.2333 -59.5179 + -50.9329 -44.1566 -38.6737 -34.1502 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -231.000 kcal/mol [reported] +* delH0f = -280.400 kcal/mol [reported] +* S0PrTr = 30.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +S2O8-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 14-apr-1992 +* mol.wt. = 192.127 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 S2O8-- 1.0000 S2O3-- + 2.5000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -114.9089 -103.7937 -91.0637 -79.4614 + -68.0637 -59.0970 -51.8714 -45.9456 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -266.500 kcal/mol [reported] +* delH0f = -321.400 kcal/mol [reported] +* S0PrTr = 58.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +S3-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 14-apr-1992 +* mol.wt. = 96.198 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 1 element(s): + 3.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 S3-- -1.0000 H2O + 0.5000 O2(g) 1.0000 H+ + 1.0000 HS- 1.0000 S2-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -49.1068 -44.6751 -39.6880 -35.2353 + -30.9792 -27.7590 -25.3109 -23.5115 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 17.600 kcal/mol [reported] +* delH0f = 6.200 kcal/mol [reported] +* S0PrTr = 15.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +S3O6-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 14-apr-1992 +* mol.wt. = 192.194 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 6.0000 O 3.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 S3O6-- -0.5000 H2O + 1.0000 H+ 1.0000 O2(g) + 1.5000 S2O3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -56.6766 -51.3060 -45.2398 -39.7945 + -34.5511 -30.5438 -27.4548 -25.1271 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -229.000 kcal/mol [reported] +* delH0f = -279.000 kcal/mol [reported] +* S0PrTr = 33.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +S4-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 14-apr-1992 +* mol.wt. = 128.264 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 1 element(s): + 4.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 S4-- -1.0000 H2O + 0.5000 O2(g) 2.0000 H+ + 2.0000 S2-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -62.5815 -57.3121 -51.4778 -46.3572 + -41.5720 -38.0730 -35.5601 -33.9356 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 16.500 kcal/mol [reported] +* delH0f = 5.500 kcal/mol [reported] +* S0PrTr = 24.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +S4O6-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 14-apr-1992 +* mol.wt. = 224.260 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 6.0000 O 4.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 S4O6-- -1.0000 H2O + 0.5000 O2(g) 2.0000 H+ + 2.0000 S2O3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -44.1457 -40.7462 -37.0909 -33.9897 + -31.2250 -29.3519 -28.1870 -27.7163 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -248.700 kcal/mol [reported] +* delH0f = -292.600 kcal/mol [reported] +* S0PrTr = 61.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +S5-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 14-apr-1992 +* mol.wt. = 160.330 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 1 element(s): + 5.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 S5-- -2.0000 H2O + 1.0000 HS- 1.0000 O2(g) + 2.0000 S2-- 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -111.2102 -101.5474 -90.7698 -81.2363 + -72.2339 -65.5455 -60.6097 -57.2082 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 15.700 kcal/mol [reported] +* delH0f = 5.100 kcal/mol [reported] +* S0PrTr = 33.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +S5O6-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 14-apr-1992 +* mol.wt. = 256.326 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 6.0000 O 5.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 S5O6-- -1.5000 H2O + 2.5000 S2O3-- 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.0527 -1.3059 -1.9006 -2.7376 + -3.9257 -5.2597 -6.8011 -8.7372 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -229.000 kcal/mol [reported] +* delH0f = -281.000 kcal/mol [reported] +* S0PrTr = 40.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SCN- + sp.type = aux +* EQ3/6 = com, alt, nea + revised = 03-nov-1993 +* mol.wt. = 58.084 g/mol +* DHazero = 3.5 + charge = -1.0 +**** + 3 element(s): + 1.0000 C 1.0000 N 1.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 SCN- -3.0000 H2O + 1.0000 H+ 1.0000 HCO3- + 1.0000 HS- 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.9289 -3.0070 -3.1629 -3.3877 + -3.7202 -4.0989 -4.5824 -5.2793 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = 92.700 kj/mol [reported] +* delG0f = 92.700 kj/mol [calculated] +* delH0f = 76.400 kj/mol [reported] +* S0PrTr = 144.268 j/(mol*K) [reported] ++-------------------------------------------------------------------- +SO3-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 80.064 g/mol +* DHazero = 4.5 + charge = -2.0 +**** + 2 element(s): + 3.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 SO3-- -0.5000 O2(g) + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 49.5761 45.1752 40.1413 35.5665 + 31.0904 27.5849 24.7709 22.4666 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -116.300 kcal/mol [reported] +* delH0f = -151.900 kcal/mol [reported] +* S0PrTr = -7.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Se-- + sp.type = aux +* EQ3/6 = com, alt + revised = 27-jan-1990 +* mol.wt. = 78.960 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 1 element(s): + 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 Se-- -1.5000 O2(g) + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 96.5670 87.4477 76.8018 66.8955 + 56.9068 48.7767 41.8937 35.7876 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 74nau/ryz ] +* delG0f = 30.900 kcal/mol [reported] +* delG0f = 30.900 kcal/mol [calculated] +* delH0f = 15.300 kcal/mol [reported] +* S0PrTr = -11.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SeO4-- + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 05-mar-1990 +* mol.wt. = 142.958 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 SeO4-- 0.5000 O2(g) + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.9781 -12.5344 -10.8867 -9.3896 + -7.9239 -6.7757 -5.8551 -5.1041 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -105.500 kcal/mol [reported] +* delH0f = -143.200 kcal/mol [reported] +* S0PrTr = 12.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sm++ + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 21-may-1990 +* mol.wt. = 150.360 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Sm +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sm++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 52.4872 47.2378 41.1179 35.4475 + 29.7741 25.2087 21.4276 18.2169 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -123.000 kcal/mol [reported] +* delH0f = -120.500 kcal/mol [reported] +* S0PrTr = -6.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Sn++++ + sp.type = aux +* EQ3/6 = com, alt + revised = 11-apr-1990 +* mol.wt. = 118.710 g/mol +* DHazero = 11.0 + charge = 4.0 +**** + 1 element(s): + 1.0000 Sn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sn++++ -1.0000 H2O + 0.5000 O2(g) 1.0000 Sn++ + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -40.2229 -36.2528 -31.6938 -27.4502 + -23.1422 -19.6481 -16.7358 -14.2782 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 84jac/hel ] +* delG0f = 0.600 kcal/mol [reported] +* delG0f = 0.600 kcal/mol [calculated] +* delH0f = 7.300 kcal/mol [reported] +* S0PrTr = -28.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Succinic_acid(aq) C4H6O4 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 118.089 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 C 6.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Succinic_acid(aq) -1.0000 H2O + 0.5000 O2(g) 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -36.5859 -32.9616 -28.7704 -24.8990 + -21.0312 -17.9262 -15.3661 -13.2032 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -177.800 kcal/mol [reported] +* delH0f = -218.000 kcal/mol [reported] +* S0PrTr = 62.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Tb++ + sp.type = aux +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 158.925 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Tb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tb++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -79.5000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Tb++ -1.0000 Tb+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 79.500 [source: 95spa/bru ] +* delG0f = -296.301 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tc+++ + sp.type = aux +* EQ3/6 = com, alt + revised = 20-jul-1983 +* mol.wt. = 98.000 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tc+++ -2.0000 H2O + -1.0000 O2(g) 1.0000 TcO4- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 44.7157 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = 105.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TcO++ + sp.type = aux +* EQ3/6 = com, alt + revised = 20-jul-1983 +* mol.wt. = 113.999 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 O 1.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 TcO++ -1.5000 H2O + -0.7500 O2(g) 1.0000 TcO4- + 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 29.3322 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -100.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TcO4-- + sp.type = aux +* EQ3/6 = com, alt + revised = 20-jul-1983 +* mol.wt. = 161.998 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 O 1.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 TcO4-- -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 TcO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 31.0951 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84rar ] +* delG0f = -564.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TcO4--- + sp.type = aux +* EQ3/6 = com, alt + revised = 20-jul-1983 +* mol.wt. = 161.998 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 2 element(s): + 4.0000 O 1.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 TcO4--- -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 TcO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 61.8398 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84rar ] +* delG0f = -508.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tl+++ + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 30-mar-1992 +* mol.wt. = 204.383 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 Tl +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tl+++ -1.0000 H2O + 0.5000 O2(g) 1.0000 Tl+ + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2283 1.7242 3.4902 5.1464 + 6.8395 8.2573 9.5080 10.6714 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = 51.300 kcal/mol [reported] +* delH0f = 47.000 kcal/mol [reported] +* S0PrTr = -46.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Tm++ + sp.type = aux +* EQ3/6 = com, alt + revised = 30-aug-1996 +* mol.wt. = 168.934 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Tm +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tm++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -59.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Tm++ -1.0000 Tm+++ +* -0.5000 H2O 0.2500 O2(g) +* 1.0000 H+ +* ref-state data: +* logK = 59.100 [source: 95spa/bru ] +* delG0f = -268.871 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Toluene(aq) C6H5CH3 + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 12-nov-1993 +* mol.wt. = 92.141 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 7.0000 C 8.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 Toluene(aq) -0.5000 O2(g) + 0.5000 Acetic_acid(aq) 1.0000 Benzene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 36.7453 33.4544 29.6756 26.2304 + 22.8475 20.1856 18.0348 16.2553 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 30.260 kcal/mol [reported] +* delH0f = 3.280 kcal/mol [reported] +* S0PrTr = 43.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +U+++ + sp.type = aux +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 238.029 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U+++ -0.7500 O2(g) + -0.5000 H2O 1.0000 H+ + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 68.8228 62.6291 55.5013 48.9919 + 42.5920 37.5510 33.4891 30.1525 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -476.473 kj/mol [reported] +* delG0f = -476.473 kj/mol [calculated] +* delH0f = -489.100 kj/mol [reported] +* S0PrTr = -188.170 j/(mol*K) [reported] +* Selec = 4.576 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U++++ + sp.type = aux +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 238.029 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 1 element(s): + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U++++ -1.0000 H2O + -0.5000 O2(g) 1.0000 UO2++ + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 34.7589 32.4999 29.8707 27.4458 + 25.0345 23.1114 21.5556 20.2742 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -529.860 kj/mol [reported] +* delG0f = -529.860 kj/mol [calculated] +* delH0f = -591.200 kj/mol [reported] +* S0PrTr = -416.896 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2+ + sp.type = aux +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 270.028 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO2+ -3.0000 H+ + 0.2500 O2(g) 1.0000 U++++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.2737 -13.2076 -13.1063 -13.0256 + -12.9757 -12.9643 -13.0073 -13.0950 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -961.021 kj/mol [reported] +* delG0f = -961.021 kj/mol [calculated] +* delH0f = -1025.127 kj/mol [reported] +* S0PrTr = -25.000 j/(mol*K) [reported] +* Selec = 3.561 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +V+++ + sp.type = aux +* EQ3/6 = com, alt + revised = 12-apr-1990 +* mol.wt. = 50.941 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 1 element(s): + 1.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 V+++ -0.5000 H2O + -0.2500 O2(g) 1.0000 H+ + 1.0000 VO++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.2940 14.9945 13.4526 12.0175 + 10.5796 9.3975 8.3889 7.4838 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 76isr/mei ] +* delG0f = -57.900 kcal/mol [reported] +* delG0f = -57.900 kcal/mol [calculated] +* delH0f = -62.000 kcal/mol [reported] +* S0PrTr = -55.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +VO2+ + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 12-apr-1990 +* mol.wt. = 82.940 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 O 1.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 VO2+ -1.0000 H+ + 0.2500 O2(g) 0.5000 H2O + 1.0000 VO++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.2125 -3.8528 -3.5143 -3.2688 + -3.0992 -3.0368 -3.0590 -3.1561 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -140.300 kcal/mol [reported] +* delH0f = -155.300 kcal/mol [reported] +* S0PrTr = -10.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +VO4--- + sp.type = aux +* EQ3/6 = com, alt + revised = 29-nov-1984 +* mol.wt. = 114.939 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 2 element(s): + 4.0000 O 1.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 VO4--- -6.0000 H+ + 0.5000 O2(g) 1.0000 V+++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.6002 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -899.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Yb++ + sp.type = aux +* EQ3/6 = com, alt, sup + revised = 21-may-1990 +* mol.wt. = 173.040 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 1 element(s): + 1.0000 Yb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Yb++ -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 43.2402 38.7349 33.4923 28.6426 + 23.7953 19.8946 16.6595 13.9063 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -128.500 kcal/mol [reported] +* delH0f = -126.800 kcal/mol [reported] +* S0PrTr = -11.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Zr++++ + sp.type = aux +* EQ3/6 = com, alt + revised = 12-oct-1990 +* mol.wt. = 91.224 g/mol +* DHazero = 11.0 + charge = 4.0 +**** + 1 element(s): + 1.0000 Zr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zr++++ -2.0000 H2O + 1.0000 Zr(OH)2++ 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.2385 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -125.350 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +o-Phthalate C8O4H4 + sp.type = aux +* EQ3/6 = com, alt + revised = 04-nov-1993 +* mol.wt. = 164.117 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 8.0000 C 4.0000 H 4.0000 O +**** + 6 species in aqueous dissociation reaction: + -1.0000 o-Phthalate -2.0000 H+ + -2.0000 H2O 1.0000 Acetic_acid(aq) + 1.0000 Benzene(aq) 2.0000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -145.0648 -130.8640 -114.2770 -98.8547 + -83.3839 -70.9129 -60.6062 -51.8974 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 85wol ] +* delG0f = -127.915 kcal/mol [reported] +* delG0f = -127.915 kcal/mol [calculated] +* delH0f = -180.646 kcal/mol [reported] +* S0PrTr = 25.745 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +aqueous species ++-------------------------------------------------------------------- +(NH4)2Sb2S4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-nov-1993 +* mol.wt. = 407.841 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 H 2.0000 N 4.0000 S + 2.0000 Sb +**** + 6 species in aqueous dissociation reaction: + -1.0000 (NH4)2Sb2S4(aq) -6.0000 H2O + 2.0000 NH3(aq) 2.0000 Sb(OH)3(aq) + 4.0000 H+ 4.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -74.5361 -67.6490 -59.8877 -52.5457 + -45.0674 -38.8180 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -258.000 kj/mol [reported] +* delG0f = -258.000 kj/mol [calculated] +* delH0f = -484.100 kj/mol [reported] +* S0PrTr = 174.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +(NpO2)2(OH)2++ + sp.type = aqueous +* EQ3/6 = com + revised = 06-dec-1993 +* mol.wt. = 572.108 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 H 2.0000 Np 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 (NpO2)2(OH)2++ -2.0000 H+ + 2.0000 H2O 2.0000 NpO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.4000 5.6000 5.0000 + 4.6000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 (NpO2)2(OH)2++ -2.0000 H2O +* -2.0000 NpO2++ 2.0000 H+ +* ref-state data: +* logK = -6.400 [source: 84lem ] +* delG0f = -485.046 kcal/mol [calculated] +* delH0f = -537.092 kcal/mol [calculated] +* S0PrTr = -3.346 cal/(mol*K) [calculated] +* Selec = 1.702 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(NpO2)3(OH)5+ + sp.type = aqueous +* EQ3/6 = com + revised = 06-dec-1993 +* mol.wt. = 892.177 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 5.0000 H 3.0000 Np 11.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 (NpO2)3(OH)5+ -5.0000 H+ + 3.0000 NpO2++ 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.5000 15.5000 14.0000 + 12.8000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 (NpO2)3(OH)5+ -5.0000 H2O +* -3.0000 NpO2++ 5.0000 H+ +* ref-state data: +* logK = -17.500 [source: 84lem ] +* delG0f = -830.167 kcal/mol [calculated] +* delH0f = -931.717 kcal/mol [calculated] +* S0PrTr = 27.725 cal/(mol*K) [calculated] +* Selec = 2.553 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(PuO2)2(OH)2++ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 586.012 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 H 6.0000 O 2.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 (PuO2)2(OH)2++ -2.0000 H+ + 2.0000 H2O 2.0000 PuO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.2304 8.2626 7.2574 6.4667 + 5.8352 5.4747 5.2926 5.2318 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1941.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 0.000 j/(mol*K) [reported] +* Selec = 8.732 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(PuO2)3(OH)5+ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 913.033 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 5.0000 H 11.0000 O 3.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 (PuO2)3(OH)5+ -5.0000 H+ + 3.0000 PuO2++ 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.9835 21.6550 19.2075 17.2171 + 15.5275 14.4475 13.7614 13.3423 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -3333.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 140.000 j/(mol*K) [reported] +* Selec = 13.098 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(TcO(OH)2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 20-jul-1983 +* mol.wt. = 296.028 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 H 6.0000 O 2.0000 Tc +**** + 4 species in aqueous dissociation reaction: + -1.0000 (TcO(OH)2)2(aq) -4.0000 H+ + 2.0000 TcO++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.1271 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -1149.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +(UO2)11(CO3)6(OH)12-- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 24-aug-1990 +* mol.wt. =3534.448 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 6.0000 C 12.0000 H 52.0000 O + 11.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 (UO2)11(CO3)6(OH)12-- -18.0000 H+ + 6.0000 HCO3- 11.0000 UO2++ + 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 25.7347 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -16698.980 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(UO2)2(OH)2++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 574.070 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 H 6.0000 O 2.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)2(OH)2++ -2.0000 H+ + 2.0000 H2O 2.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.2772 5.6346 4.9999 4.5413 + 4.2278 4.1102 4.1173 4.2062 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -2347.302 kj/mol [reported] +* delG0f = -2347.302 kj/mol [calculated] +* delH0f = -2572.065 kj/mol [reported] +* S0PrTr = -38.000 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(UO2)2CO3(OH)3- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 651.087 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 C 3.0000 H 10.0000 O + 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 (UO2)2CO3(OH)3- -4.0000 H+ + 1.0000 HCO3- 2.0000 UO2++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 11.2229 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -3139.525 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(UO2)2OH+++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 13-aug-1990 +* mol.wt. = 557.063 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 5.0000 O 2.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)2OH+++ -1.0000 H+ + 1.0000 H2O 2.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.7072 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -2126.830 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(UO2)3(CO3)6(6-) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. =1170.138 g/mol +* DHazero = 4.0 + charge = -6.0 +**** + 3 element(s): + 6.0000 C 24.0000 O 3.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)3(CO3)6(6-) -6.0000 H+ + 3.0000 UO2++ 6.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.3431 8.0601 7.3190 5.9681 + 3.6805 0.8685 -2.6241 -7.0853 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -6333.284 kj/mol [reported] +* delG0f = -6333.284 kj/mol [calculated] +* delH0f = -7171.080 kj/mol [reported] +* S0PrTr = 228.926 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(UO2)3(OH)4++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 878.112 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 4.0000 H 10.0000 O 3.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)3(OH)4++ -4.0000 H+ + 3.0000 UO2++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 11.9290 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -3738.287 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(UO2)3(OH)5+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 895.120 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 5.0000 H 11.0000 O 3.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)3(OH)5+ -5.0000 H+ + 3.0000 UO2++ 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.2322 15.5862 13.9178 12.6297 + 11.6179 11.0604 10.7863 10.6975 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -3954.593 kj/mol [reported] +* delG0f = -3954.593 kj/mol [calculated] +* delH0f = -4389.086 kj/mol [reported] +* S0PrTr = 83.000 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(UO2)3(OH)5CO2+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 16-aug-1990 +* mol.wt. = 939.130 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 5.0000 H 13.0000 O + 3.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 (UO2)3(OH)5CO2+ -4.0000 H+ + 1.0000 HCO3- 3.0000 UO2++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.6194 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -4338.410 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(UO2)3(OH)7- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 929.134 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 7.0000 H 13.0000 O 3.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)3(OH)7- -7.0000 H+ + 3.0000 UO2++ 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 31.0508 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -4340.684 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(UO2)3O(OH)2(HCO3)+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 06-jul-1993 +* mol.wt. = 921.114 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 3.0000 H 12.0000 O + 3.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 (UO2)3O(OH)2(HCO3)+ -4.0000 H+ + 1.0000 HCO3- 3.0000 H2O + 3.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.7129 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -4100.695 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(UO2)4(OH)7+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. =1199.162 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 7.0000 H 15.0000 O 4.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)4(OH)7+ -7.0000 H+ + 4.0000 UO2++ 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 21.9508 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -5345.177 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +(VO)2(OH)2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 167.896 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 H 4.0000 O 2.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 (VO)2(OH)2++ -2.0000 H+ + 2.0000 H2O 2.0000 VO++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.6700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 (VO)2(OH)2++ -2.0000 H2O +* -2.0000 VO++ 2.0000 H+ +* ref-state data: +* logK = -6.670 [source: 76bae/mes ] +* delG0f = -317.676 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +1-Butanamine(aq) C4H9NH2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 73.138 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 C 11.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Butanamine(aq) -1.0000 NH3(aq) + 2.0000 Ethanamine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.5498 -7.0171 -6.4186 -5.8819 + -5.3634 -4.9639 -4.6513 -4.4097 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 9.410 kcal/mol [reported] +* delH0f = -36.110 kcal/mol [reported] +* S0PrTr = 47.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Butanol(aq) C4H9OH + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 74.123 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 C 10.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Butanol(aq) -1.0000 H2O + 2.0000 Ethanol(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.2583 -6.5001 -5.6249 -4.8127 + -3.9943 -3.3309 -2.7791 -2.3095 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -38.840 kcal/mol [reported] +* delH0f = -80.320 kcal/mol [reported] +* S0PrTr = 46.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Butene(aq) C4H8 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 56.108 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 4.0000 C 8.0000 H +**** + 2 species in aqueous dissociation reaction: + -1.0000 1-Butene(aq) 2.0000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -15.1352 -13.6266 -11.8481 -10.1737 + -8.4672 -7.0680 -5.8891 -4.8665 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 20.310 kcal/mol [reported] +* delH0f = -5.635 kcal/mol [reported] +* S0PrTr = 43.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Butyne(aq) C4H6 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 54.092 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 4.0000 C 6.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 1-Butyne(aq) -0.5000 O2(g) + 1.0000 H2O 2.0000 Ethyne(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.1956 2.1534 2.1623 2.2400 + 2.4009 2.6075 2.8472 3.1250 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 50.030 kcal/mol [reported] +* delH0f = 33.400 kcal/mol [reported] +* S0PrTr = 43.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Heptanamine(aq) C7H15NH2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 115.219 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 7.0000 C 17.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Heptanamine(aq) -2.5000 NH3(aq) + 3.5000 Ethanamine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -16.6163 -15.4646 -14.1650 -12.9918 + -11.8488 -10.9594 -10.2569 -9.7092 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 16.910 kcal/mol [reported] +* delH0f = -51.990 kcal/mol [reported] +* S0PrTr = 66.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Heptanol(aq) C7H15OH + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 116.203 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 7.0000 C 16.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Heptanol(aq) -2.5000 H2O + 3.5000 Ethanol(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -17.8937 -16.1733 -14.2014 -12.3845 + -10.5691 -9.1125 -7.9178 -6.9252 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -32.000 kcal/mol [reported] +* delH0f = -97.270 kcal/mol [reported] +* S0PrTr = 72.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Heptene(aq) C7H14 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 98.188 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 7.0000 C 14.0000 H +**** + 2 species in aqueous dissociation reaction: + -1.0000 1-Heptene(aq) 3.5000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -33.9967 -30.5114 -26.3939 -22.5076 + -18.5349 -15.2651 -12.4968 -10.0755 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 26.450 kcal/mol [reported] +* delH0f = -22.670 kcal/mol [reported] +* S0PrTr = 63.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Heptyne(aq) C7H12 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 96.172 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 7.0000 C 12.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 1-Heptyne(aq) -1.2500 O2(g) + 2.5000 H2O 3.5000 Ethyne(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.0856 12.3396 11.6266 11.1493 + 10.8906 10.8856 11.0629 11.4088 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 56.730 kcal/mol [reported] +* delH0f = 16.980 kcal/mol [reported] +* S0PrTr = 63.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Hexanamine(aq) C6H13NH2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 101.192 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 C 15.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Hexanamine(aq) -2.0000 NH3(aq) + 3.0000 Ethanamine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.2384 -12.3189 -11.2869 -10.3611 + -9.4660 -8.7754 -8.2351 -7.8185 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 14.860 kcal/mol [reported] +* delH0f = -46.320 kcal/mol [reported] +* S0PrTr = 60.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Hexanol(aq) C6H13OH + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 102.177 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 C 14.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Hexanol(aq) -2.0000 H2O + 3.0000 Ethanol(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -15.2888 -13.8358 -12.1534 -10.5860 + -9.0011 -7.7133 -6.6439 -5.7440 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -35.490 kcal/mol [reported] +* delH0f = -92.690 kcal/mol [reported] +* S0PrTr = 64.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Hexene(aq) C6H12 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 84.161 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 6.0000 C 12.0000 H +**** + 2 species in aqueous dissociation reaction: + -1.0000 1-Hexene(aq) 3.0000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -27.7362 -24.9076 -21.5672 -18.4158 + -15.1962 -12.5481 -10.3082 -8.3519 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 24.370 kcal/mol [reported] +* delH0f = -17.025 kcal/mol [reported] +* S0PrTr = 56.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Hexyne(aq) C6H10 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 82.145 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 6.0000 C 10.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 1-Hexyne(aq) -1.0000 O2(g) + 2.0000 H2O 3.0000 Ethyne(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.3916 8.8880 8.4246 8.1405 + 8.0298 8.1018 8.3052 8.6331 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 54.420 kcal/mol [reported] +* delH0f = 22.340 kcal/mol [reported] +* S0PrTr = 56.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Octanamine(aq) C8H17NH2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 129.246 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 19.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Octanamine(aq) -3.0000 NH3(aq) + 4.0000 Ethanamine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -19.9964 -18.6103 -17.0462 -15.6341 + -14.2583 -13.1878 -12.3424 -11.6831 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 18.960 kcal/mol [reported] +* delH0f = -57.660 kcal/mol [reported] +* S0PrTr = 73.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Octanol(aq) C8H12OH + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 130.230 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 18.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Octanol(aq) -3.0000 H2O + 4.0000 Ethanol(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -22.0246 -19.7862 -17.2164 -14.8460 + -12.4742 -10.5662 -8.9927 -7.6682 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -30.250 kcal/mol [reported] +* delH0f = -103.060 kcal/mol [reported] +* S0PrTr = 72.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Octene(aq) C8H16 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 112.215 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 8.0000 C 16.0000 H +**** + 2 species in aqueous dissociation reaction: + -1.0000 1-Octene(aq) 4.0000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -40.1051 -35.9760 -31.0960 -26.4880 + -21.7754 -17.8943 -14.6061 -11.7267 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 28.720 kcal/mol [reported] +* delH0f = -28.120 kcal/mol [reported] +* S0PrTr = 70.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Octyne(aq) C8H14 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 110.199 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 8.0000 C 14.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 1-Octyne(aq) -1.5000 O2(g) + 3.0000 H2O 4.0000 Ethyne(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.6277 15.6593 14.7197 14.0703 + 13.6844 13.6192 13.7842 14.1603 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 58.860 kcal/mol [reported] +* delH0f = 11.330 kcal/mol [reported] +* S0PrTr = 70.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Pentanamine(aq) C5H11NH2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 87.165 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 5.0000 C 13.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Pentanamine(aq) -1.5000 NH3(aq) + 2.5000 Ethanamine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.8665 -9.1805 -8.4125 -7.7257 + -7.0638 -6.5553 -6.1592 -5.8555 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 12.800 kcal/mol [reported] +* delH0f = -40.650 kcal/mol [reported] +* S0PrTr = 53.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Pentanol(aq) C5H11OH + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 88.150 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 5.0000 C 12.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Pentanol(aq) -1.5000 H2O + 2.5000 Ethanol(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.3673 -11.1245 -9.6900 -8.3597 + -7.0215 -5.9387 -5.0405 -4.2794 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -38.470 kcal/mol [reported] +* delH0f = -87.730 kcal/mol [reported] +* S0PrTr = 53.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Pentene(aq) C5H10 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 70.134 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 5.0000 C 10.0000 H +**** + 2 species in aqueous dissociation reaction: + -1.0000 1-Pentene(aq) 2.5000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -21.3317 -19.1718 -16.6224 -14.2186 + -11.7646 -9.7480 -8.0444 -6.5596 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 22.470 kcal/mol [reported] +* delH0f = -11.200 kcal/mol [reported] +* S0PrTr = 50.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Pentyne(aq) C5H8 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 68.119 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 5.0000 C 8.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 1-Pentyne(aq) -0.7500 O2(g) + 1.5000 H2O 2.5000 Ethyne(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.7416 5.4730 5.2508 5.1522 + 5.1818 5.3246 5.5490 5.8543 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 52.160 kcal/mol [reported] +* delH0f = 27.800 kcal/mol [reported] +* S0PrTr = 50.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Propanamine(aq) C3H7NH2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 59.111 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 C 9.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Propanamine(aq) -0.5000 NH3(aq) + 1.5000 Ethanamine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.4422 -4.1279 -3.7717 -3.4491 + -3.1341 -2.8884 -2.6937 -2.5406 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 7.010 kcal/mol [reported] +* delH0f = -30.680 kcal/mol [reported] +* S0PrTr = 40.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Propanol(aq) C3H7OH + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 60.096 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 C 8.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 1-Propanol(aq) -0.5000 H2O + 1.5000 Ethanol(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.2901 -3.8548 -3.3549 -2.8944 + -2.4344 -2.0649 -1.7604 -1.5035 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -41.910 kcal/mol [reported] +* delH0f = -75.320 kcal/mol [reported] +* S0PrTr = 41.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Propene(aq) C3H6 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 42.081 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 C 6.0000 H +**** + 2 species in aqueous dissociation reaction: + -1.0000 1-Propene(aq) 1.5000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.1307 -8.2573 -7.2313 -6.2693 + -5.2938 -4.4988 -3.8342 -3.2649 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 17.910 kcal/mol [reported] +* delH0f = -0.290 kcal/mol [reported] +* S0PrTr = 36.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +1-Propyne(aq) C3H4 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 40.065 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 C 4.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 1-Propyne(aq) -0.2500 O2(g) + 0.5000 H2O 1.5000 Ethyne(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.3664 -1.1810 -0.9393 -0.6839 + -0.3903 -0.1189 0.1369 0.3880 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 47.880 kcal/mol [reported] +* delH0f = 38.970 kcal/mol [reported] +* S0PrTr = 36.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Butanone(aq) C4H8O + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1990 +* mol.wt. = 72.107 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 C 8.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -3.0000 2-Butanone(aq) -0.5000 O2(g) + 4.0000 Acetone(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 34.9924 32.1130 28.7744 25.7029 + 22.6597 20.2448 18.2815 16.6567 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -36.730 kcal/mol [reported] +* delH0f = -67.880 kcal/mol [reported] +* S0PrTr = 50.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Heptanone(aq) C7H14O + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1990 +* mol.wt. = 114.188 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 7.0000 C 14.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -3.0000 2-Heptanone(aq) -2.0000 O2(g) + 7.0000 Acetone(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 142.4840 130.6291 116.9183 104.3392 + 91.9138 82.0840 74.1128 67.5241 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -30.430 kcal/mol [reported] +* delH0f = -84.890 kcal/mol [reported] +* S0PrTr = 70.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hexanone(aq) C6H12O + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1990 +* mol.wt. = 100.161 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 C 12.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -3.0000 2-Hexanone(aq) -1.5000 O2(g) + 6.0000 Acetone(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 106.7675 97.9004 87.6423 78.2282 + 68.9261 61.5648 55.5940 50.6586 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -32.480 kcal/mol [reported] +* delH0f = -79.220 kcal/mol [reported] +* S0PrTr = 63.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxybutanoate C4H7O3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 103.098 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 4.0000 C 7.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 2-Hydroxybutanoate -1.0000 H+ + 0.5000 O2(g) 1.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -24.2791 -21.5064 -18.2391 -15.1735 + -12.0553 -9.4860 -7.2775 -5.2564 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -120.550 kcal/mol [reported] +* delH0f = -169.810 kcal/mol [reported] +* S0PrTr = 38.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxybutanoic(aq) C4H8O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 104.106 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 C 8.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 2-Hydroxybutanoic(aq) 0.5000 O2(g) + 1.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -28.1202 -25.3181 -22.1091 -19.1868 + -16.3190 -14.0640 -12.2450 -10.7473 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -125.750 kcal/mol [reported] +* delH0f = -169.670 kcal/mol [reported] +* S0PrTr = 56.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxydecanoate C10H19O3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 187.259 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 10.0000 C 19.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 2-Hydroxydecanoate -3.5000 O2(g) + -1.0000 H+ 5.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 293.0962 267.8553 238.8742 212.4357 + 186.4627 166.0422 149.6122 136.2053 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -108.380 kcal/mol [reported] +* delH0f = -203.930 kcal/mol [reported] +* S0PrTr = 78.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxydecanoic(aq) C10H20O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 188.267 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 10.0000 C 20.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 2-Hydroxydecanoic(aq) -3.5000 O2(g) + 5.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 289.3286 264.1170 235.0771 208.5302 + 182.4089 161.8382 145.2533 131.6705 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -113.480 kcal/mol [reported] +* delH0f = -203.690 kcal/mol [reported] +* S0PrTr = 96.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxyheptanoate C7H13O3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 145.178 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 7.0000 C 13.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 2-Hydroxyheptanoate -2.0000 O2(g) + -1.0000 H+ 3.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 173.9003 159.1797 142.3111 126.9611 + 111.9321 100.1718 90.7752 83.2072 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -114.500 kcal/mol [reported] +* delH0f = -186.900 kcal/mol [reported] +* S0PrTr = 58.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxyheptanoic(aq) C7H14O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 146.186 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 7.0000 C 14.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 2-Hydroxyheptanoic(aq) -2.0000 O2(g) + 3.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 170.1360 155.4414 138.5104 123.0310 + 107.7991 95.8037 86.1314 78.2069 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -119.600 kcal/mol [reported] +* delH0f = -186.680 kcal/mol [reported] +* S0PrTr = 76.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxyhexanoate C6H11O3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 131.152 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 6.0000 C 11.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 2-Hydroxyhexanoate -1.5000 O2(g) + -1.0000 H+ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 134.1603 122.9472 110.1169 98.4637 + 87.0834 78.2104 71.1584 65.5351 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -116.550 kcal/mol [reported] +* delH0f = -181.240 kcal/mol [reported] +* S0PrTr = 52.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxyhexanoic(aq) C6H12O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 132.159 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 C 12.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 2-Hydroxyhexanoic(aq) -1.5000 O2(g) + 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 130.3971 119.2089 106.3150 94.5254 + 82.9241 73.7876 66.4202 60.3824 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -121.650 kcal/mol [reported] +* delH0f = -181.010 kcal/mol [reported] +* S0PrTr = 69.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxynonanoate C9H17O3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 173.232 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 9.0000 C 17.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 2-Hydroxynonanoate -3.0000 O2(g) + -1.0000 H+ 4.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 253.3642 231.6301 206.6865 183.9441 + 161.6192 144.0855 130.0003 118.5409 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -110.420 kcal/mol [reported] +* delH0f = -198.250 kcal/mol [reported] +* S0PrTr = 72.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxynonanoic(aq) C9H18O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 174.240 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 9.0000 C 18.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 2-Hydroxynonanoic(aq) -3.0000 O2(g) + 4.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 249.5978 227.8918 202.8882 180.0305 + 157.5390 139.8267 125.5460 113.8493 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -115.520 kcal/mol [reported] +* delH0f = -198.020 kcal/mol [reported] +* S0PrTr = 90.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxyoctanoate C8H15O3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 159.205 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 C 15.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 2-Hydroxyoctanoate -2.5000 O2(g) + -1.0000 H+ 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 213.6403 195.4122 174.5054 155.4585 + 136.7808 122.1333 110.3922 100.8787 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -112.450 kcal/mol [reported] +* delH0f = -192.570 kcal/mol [reported] +* S0PrTr = 65.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxyoctanoic(aq) C8H16O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 160.213 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 16.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 2-Hydroxyoctanoic(aq) -2.5000 O2(g) + 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 209.8749 191.6739 170.7059 151.5366 + 132.6742 117.8198 105.8428 96.0319 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -117.550 kcal/mol [reported] +* delH0f = -192.350 kcal/mol [reported] +* S0PrTr = 83.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxypentanoate C5H9O3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 117.125 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 5.0000 C 9.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 2-Hydroxypentanoate -1.0000 H+ + 0.5000 O2(g) 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -24.4526 -21.6677 -18.3827 -15.3031 + -12.1782 -9.6139 -7.4232 -5.4381 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -118.800 kcal/mol [reported] +* delH0f = -175.770 kcal/mol [reported] +* S0PrTr = 45.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Hydroxypentanoic(aq) C5H10O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 118.133 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 5.0000 C 10.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 2-Hydroxypentanoic(aq) 0.5000 O2(g) + 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -28.0547 -25.2594 -22.0546 -19.1324 + -16.2605 -13.9987 -12.1715 -10.6648 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -123.700 kcal/mol [reported] +* delH0f = -175.340 kcal/mol [reported] +* S0PrTr = 63.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Octanone(aq) C8H16O + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1990 +* mol.wt. = 128.214 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 16.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -3.0000 2-Octanone(aq) -2.5000 O2(g) + 8.0000 Acetone(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 178.2006 163.3578 146.1943 130.4503 + 114.9016 102.6033 92.6317 84.3896 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -28.380 kcal/mol [reported] +* delH0f = -90.560 kcal/mol [reported] +* S0PrTr = 76.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +2-Pentanone(aq) C5H10O + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1990 +* mol.wt. = 86.134 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 5.0000 C 10.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -3.0000 2-Pentanone(aq) -1.0000 O2(g) + 5.0000 Acetone(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 71.3630 65.4795 58.6694 52.4159 + 46.2332 41.3380 37.3668 34.0869 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -34.390 kcal/mol [reported] +* delH0f = -73.460 kcal/mol [reported] +* S0PrTr = 56.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Acetaldehyde(aq) CH3CHO + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 44.053 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 C 4.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Acetaldehyde(aq) -0.5000 O2(g) + 1.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 49.3339 44.9260 39.8684 35.2541 + 30.7146 27.1311 24.2205 21.7878 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sch/sho ] +* delG0f = -33.470 kcal/mol [reported] +* delH0f = -50.380 kcal/mol [reported] +* S0PrTr = 33.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Acetamide(aq) CH3CONH2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 59.068 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 5.0000 H 1.0000 N + 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Acetamide(aq) -1.0000 H2O + 1.0000 Acetic_acid(aq) 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.3680 -4.6947 -3.9159 -3.1944 + -2.4736 -1.8997 -1.4393 -1.0782 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho ] +* delG0f = -50.860 kcal/mol [reported] +* delH0f = -77.290 kcal/mol [reported] +* S0PrTr = 39.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Acetate CH3COO- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 59.045 g/mol +* DHazero = 4.5 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 3.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Acetate -1.0000 H+ + 1.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7812 4.7572 4.8080 4.9438 + 5.1953 5.5241 5.9420 6.5094 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -88.270 kcal/mol [reported] +* delH0f = -116.160 kcal/mol [reported] +* S0PrTr = 20.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Adipate C6H8O4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 144.127 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 6.0000 C 8.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Adipate -2.0000 H+ + -1.0000 H2O -0.5000 O2(g) + 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 53.5931 49.9927 46.1409 42.9619 + 40.2648 38.5767 37.6645 37.4923 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -159.390 kcal/mol [reported] +* delH0f = -227.780 kcal/mol [reported] +* S0PrTr = 32.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Adipic_acid(aq) C6H10O4 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 146.143 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 C 10.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Adipic_acid(aq) -1.0000 H2O + -0.5000 O2(g) 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 43.7463 40.1704 36.1082 32.4729 + 28.9962 26.3542 24.3122 22.7369 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -172.790 kcal/mol [reported] +* delH0f = -229.750 kcal/mol [reported] +* S0PrTr = 81.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ag(CH3COO)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 225.957 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 Ag 4.0000 C 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ag(CH3COO)2- -2.0000 H+ + 1.0000 Ag+ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.5365 8.8716 9.0808 9.1754 + 9.2168 9.2432 9.3035 9.4689 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -158.990 kcal/mol [reported] +* delH0f = -210.560 kcal/mol [reported] +* S0PrTr = 49.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ag(CO3)2--- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 227.887 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Ag 2.0000 C 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ag(CO3)2--- -2.0000 H+ + 1.0000 Ag+ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.5419 18.5062 18.5072 18.5728 + 18.7409 19.0039 19.3793 19.9232 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -236.890 kcal/mol [reported] +* delH0f = -304.200 kcal/mol [reported] +* S0PrTr = -19.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AgCH3COO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 166.913 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Ag 2.0000 C 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AgCH3COO(aq) -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Ag+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.9386 4.0264 4.0711 4.0897 + 4.1018 4.1129 4.1254 4.1407 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -70.840 kcal/mol [reported] +* delH0f = -91.650 kcal/mol [reported] +* S0PrTr = 38.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AgCO3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 167.877 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Ag 1.0000 C 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AgCO3- -1.0000 H+ + 1.0000 Ag+ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.5866 7.6416 7.7254 7.8295 + 7.9659 8.1043 8.2403 8.3690 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -111.430 kcal/mol [reported] +* delH0f = -141.600 kcal/mol [reported] +* S0PrTr = 3.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AgCl(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-mar-1990 +* mol.wt. = 143.321 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Ag 1.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 AgCl(aq) 1.0000 Ag+ + 1.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.5662 -3.2971 -3.0533 -2.8969 + -2.8319 -2.8873 -3.0682 -3.4307 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -17.450 kcal/mol [reported] +* delH0f = -18.270 kcal/mol [reported] +* S0PrTr = 34.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AgCl2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 178.774 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Ag 2.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 AgCl2- 1.0000 Ag+ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.7940 -5.2989 -4.8656 -4.6015 + -4.5041 -4.6036 -4.8871 -5.4088 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -51.560 kcal/mol [reported] +* delH0f = -61.130 kcal/mol [reported] +* S0PrTr = 47.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AgCl3-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 214.226 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 1.0000 Ag 3.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 AgCl3-- 1.0000 Ag+ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.9891 -5.1310 -4.3637 -3.8684 + -3.6174 -3.6530 -3.9222 -4.4483 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -82.710 kcal/mol [reported] +* delH0f = -105.940 kcal/mol [reported] +* S0PrTr = 43.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AgCl4--- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 249.679 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 2 element(s): + 1.0000 Ag 4.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 AgCl4--- 1.0000 Ag+ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.2466 -3.8050 -2.6388 -2.0203 + -1.8923 -2.2203 -2.8689 -3.8098 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -112.280 kcal/mol [reported] +* delH0f = -142.220 kcal/mol [reported] +* S0PrTr = 27.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AgF(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1980 +* mol.wt. = 126.867 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Ag 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AgF(aq) 1.0000 Ag+ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.0231 0.1668 0.3504 0.5620 + 0.8385 1.1516 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -203.700 kj/mol [reported] +* delG0f = -203.700 kj/mol [calculated] +* delH0f = 238.900 kj/mol [reported] +* S0PrTr = 25.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +AgNO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 169.873 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Ag 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 AgNO3(aq) 1.0000 Ag+ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.1307 0.1979 0.2039 0.1503 + 0.0266 -0.1533 -0.4064 -0.7914 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -7.810 kcal/mol [reported] +* delH0f = -23.090 kcal/mol [reported] +* S0PrTr = 50.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Al(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 145.071 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Al 4.0000 C 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Al(CH3COO)2+ -2.0000 H+ + 1.0000 Al+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.6918 5.5950 6.3576 6.8569 + 7.1647 7.2522 7.1850 6.9936 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -298.430 kcal/mol [reported] +* delH0f = -372.080 kcal/mol [reported] +* S0PrTr = -59.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Al(OH)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 10-jan-1993 +* mol.wt. = 60.996 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Al 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Al(OH)2+ -2.0000 H+ + 1.0000 Al+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.1394 10.5945 8.7455 6.9818 + 5.1460 3.5858 2.2019 0.9295 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -215.465 kcal/mol [reported] +* delH0f = -241.825 kcal/mol [reported] +* S0PrTr = -17.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Al(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 219.109 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Al 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Al(SO4)2- 1.0000 Al+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Al(SO4)2- -1.0000 AlSO4+ +* -1.0000 SO4-- +* ref-state data: +* logK = 1.890 [source: 69iza/eat ] +* delG0f = -479.088 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Al13O4(OH)24(7+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 822.934 g/mol +* DHazero = 6.0 + charge = 7.0 +**** + 3 element(s): + 13.0000 Al 24.0000 H 28.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Al13O4(OH)24(7+) -32.0000 H+ + 13.0000 Al+++ 28.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 98.7300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Al13O4(OH)24(7+) -28.0000 H2O +* -13.0000 Al+++ 32.0000 H+ +* ref-state data: +* logK = -98.730 [source: 76bae/mes ] +* delG0f = -2967.623 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Al2(OH)2++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 20-jun-1984 +* mol.wt. = 87.978 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 2.0000 Al 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Al2(OH)2++++ -2.0000 H+ + 2.0000 Al+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.6902 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Al2(OH)2++++ -2.0000 Al+++ +* -2.0000 OH- +* ref-state data: +* logK = 20.300 [source: 76smi/mar ] +* delG0f = -335.970 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Al3(OH)4(5+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-aug-1993 +* mol.wt. = 148.974 g/mol +* DHazero = 6.0 + charge = 5.0 +**** + 3 element(s): + 3.0000 Al 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Al3(OH)4(5+) -4.0000 H+ + 3.0000 Al+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 13.8803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Al3(OH)4(5+) -4.0000 OH- +* -3.0000 Al+++ +* ref-state data: +* logK = 42.100 [source: 76smi/mar ] +* delG0f = -557.444 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +AlCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1993 +* mol.wt. = 86.026 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 Al 2.0000 C 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AlCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Al+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3113 2.6923 2.9825 3.1370 + 3.1820 3.1254 2.9990 2.8225 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -207.630 kcal/mol [reported] +* delH0f = -249.130 kcal/mol [reported] +* S0PrTr = -66.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AlF++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1980 +* mol.wt. = 45.980 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Al 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AlF++ 1.0000 Al+++ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 AlF++ -1.0000 Al+++ +* -1.0000 F- +* ref-state data: +* logK = 7.000 [source: 76smi/mar ] +* delG0f = -193.433 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +AlF2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1980 +* mol.wt. = 64.978 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Al 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AlF2+ 1.0000 Al+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 AlF2+ -2.0000 F- +* -1.0000 Al+++ +* ref-state data: +* logK = 12.600 [source: 76smi/mar ] +* delG0f = -268.412 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +AlF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1980 +* mol.wt. = 83.977 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Al 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AlF3(aq) 1.0000 Al+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 AlF3(aq) -3.0000 F- +* -1.0000 Al+++ +* ref-state data: +* logK = 16.700 [source: 76smi/mar ] +* delG0f = -341.346 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +AlF4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1980 +* mol.wt. = 102.975 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Al 4.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AlF4- 1.0000 Al+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -19.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 AlF4- -4.0000 F- +* -1.0000 Al+++ +* ref-state data: +* logK = 19.100 [source: 76smi/mar ] +* delG0f = -411.960 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +AlH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-nov-1993 +* mol.wt. = 123.969 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 Al 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 AlH2PO4++ 1.0000 Al+++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 AlH2PO4++ -1.0000 Al+++ +* -1.0000 H+ -1.0000 HPO4-- +* ref-state data: +* logK = 3.100 [source: 79lan ] +* delG0f = -381.082 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +AlHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 31-jan-1990 +* mol.wt. = 122.961 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Al 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 AlHPO4+ 1.0000 Al+++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 AlHPO4+ -1.0000 Al+++ +* -1.0000 HPO4-- +* ref-state data: +* logK = 7.400 [source: 79lan ] +* delG0f = -386.948 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +AlO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 10-jan-1993 +* mol.wt. = 58.980 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Al 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AlO2- -4.0000 H+ + 1.0000 Al+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.7948 22.8833 19.5707 16.5819 + 13.6762 11.4090 9.5977 8.1671 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -198.700 kcal/mol [reported] +* delH0f = -222.079 kcal/mol [reported] +* S0PrTr = -7.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AlOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-jul-1995 +* mol.wt. = 43.989 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Al 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AlOH++ -1.0000 H+ + 1.0000 Al+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.7264 4.9571 4.0033 3.0626 + 2.0516 1.1673 0.3661 -0.3794 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -166.468 kcal/mol [reported] +* delH0f = -185.096 kcal/mol [reported] +* S0PrTr = -46.820 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AlSO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 123.045 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Al 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 AlSO4+ 1.0000 Al+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0100 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 AlSO4+ -1.0000 Al+++ +* -1.0000 SO4-- +* ref-state data: +* logK = 3.010 [source: 69iza/eat ] +* delG0f = -298.579 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Alanylglycine(aq) C5H10N2O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 146.146 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 5.0000 C 10.0000 H 2.0000 N + 3.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Alanylglycine(aq) -0.7500 O2(g) + -0.5000 H2O -0.5000 NH3(aq) + 2.5000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 58.8536 53.7145 47.6747 42.0262 + 36.3248 31.7097 27.8877 24.6713 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 92sho ] +* delG0f = -116.730 kcal/mol [reported] +* delH0f = -186.110 kcal/mol [reported] +* S0PrTr = 50.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Am(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 363.018 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Am 2.0000 C 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Am(CO3)2- -2.0000 H+ + 1.0000 Am+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.3868 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -1724.706 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Am(CO3)3--- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 423.028 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Am 3.0000 C 9.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Am(CO3)3--- -3.0000 H+ + 1.0000 Am+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.8302 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -2269.159 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Am(CO3)5(6-) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 12-may-1995 +* mol.wt. = 543.046 g/mol +* DHazero = 4.0 + charge = -6.0 +**** + 3 element(s): + 1.0000 Am 5.0000 C 15.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Am(CO3)5(6-) -5.0000 H+ + 1.0000 Am++++ 5.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 12.4090 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -3210.227 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 3.561 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Am(OH)2+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 277.015 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Am 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Am(OH)2+ -2.0000 H+ + 1.0000 Am+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.1145 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -992.495 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Am(OH)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 294.022 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Am 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Am(OH)3(aq) -3.0000 H+ + 1.0000 Am+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 25.7218 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -1163.422 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Am(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 435.127 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Am 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Am(SO4)2- 1.0000 Am+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.2407 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -2117.530 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 303.009 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Am 1.0000 C 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AmCO3+ -1.0000 H+ + 1.0000 Am+++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.5434 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -1171.120 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmCl++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 278.453 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Am 1.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmCl++ 1.0000 Am+++ + 1.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.0374 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -735.909 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmF++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 261.998 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Am 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmF++ 1.0000 Am+++ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.3601 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -899.628 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmF2+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 280.997 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Am 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmF2+ 1.0000 Am+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.7204 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -1194.851 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 339.987 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 Am 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 AmH2PO4++ 1.0000 Am+++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.4119 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -1752.974 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmN3++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 285.020 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Am 3.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmN3++ 1.0000 Am+++ + 1.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.6699 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -260.030 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 305.005 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Am 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmNO3++ 1.0000 Am+++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.3104 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -717.083 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmOH++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 260.007 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Am 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AmOH++ -1.0000 H+ + 1.0000 Am+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.4072 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -799.307 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +AmSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 339.064 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Am 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmSO4+ 1.0000 Am+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.7703 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -1364.678 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +As(OH)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 12-apr-1990 +* mol.wt. = 125.944 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 As 3.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 As(OH)3(aq) 1.0000 H+ + 1.0000 H2AsO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.6789 -9.2048 -8.7528 -8.4285 + -8.2777 -8.3928 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = -639.681 kj/mol [reported] +* delG0f = -639.682 kj/mol [calculated] +* delH0f = -742.200 kj/mol [reported] +* S0PrTr = 195.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +AsO2- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 106.920 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 As 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AsO2- -1.0000 H2O + -0.5000 O2(g) 1.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 32.2345 29.0746 25.5635 22.5017 + 19.6260 17.4872 15.8642 14.5425 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -350.022 kj/mol [reported] +* delG0f = -350.023 kj/mol [calculated] +* delH0f = -429.030 kj/mol [reported] +* S0PrTr = 40.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +AsO2OH-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-apr-1990 +* mol.wt. = 123.928 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 As 1.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 AsO2OH-- -1.0000 H+ + 1.0000 H2AsO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.4770 11.0171 10.6147 10.3672 + 10.2659 10.3196 10.4328 10.5123 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 69ser/kho ] +* delG0f = -125.300 kcal/mol [reported] +* delG0f = -125.300 kcal/mol [calculated] +* delH0f = -164.700 kcal/mol [reported] +* S0PrTr = -3.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AsO3F-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-apr-1990 +* mol.wt. = 141.918 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 As 1.0000 F 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AsO3F-- -1.0000 H2O + 1.0000 F- 1.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -40.2451 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1027.450 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +AsO4--- + sp.type = aqueous +* EQ3/6 = com, alt, pit + revised = 14-jul-1993 +* mol.wt. = 138.919 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 2 element(s): + 1.0000 As 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 AsO4--- -2.0000 H+ + 1.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.8001 18.3604 18.1051 18.1239 + 18.3480 18.7464 19.2777 19.8109 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -648.410 kj/mol [reported] +* delG0f = -648.361 kj/mol [calculated] +* delH0f = -888.140 kj/mol [reported] +* S0PrTr = -162.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Asparagine(aq) C4H8N2O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 12-mar-1990 +* mol.wt. = 132.119 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 8.0000 H 2.0000 N + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Asparagine(aq) -1.0000 H2O + 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.5851 -5.9386 -5.2630 -4.7090 + -4.2314 -3.9130 -3.7030 -3.5718 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -128.650 kcal/mol [reported] +* delH0f = -186.660 kcal/mol [reported] +* S0PrTr = 55.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Aspartic_acid(aq) C4H7NO4 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 133.104 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 1.0000 N + 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Aspartic_acid(aq) -1.0000 NH3(aq) + 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.1679 -1.1340 -1.1637 -1.2596 + -1.4299 -1.6304 -1.8473 -2.0769 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -172.400 kcal/mol [reported] +* delH0f = -226.370 kcal/mol [reported] +* S0PrTr = 54.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Au(CH3COO)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 315.056 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 Au 4.0000 C 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Au(CH3COO)2- -2.0000 H+ + 1.0000 Au+ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.7911 9.0013 9.1239 9.1894 + 9.2524 9.3347 9.4658 9.6996 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -138.240 kcal/mol [reported] +* delH0f = -186.750 kcal/mol [reported] +* S0PrTr = 61.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +AuCH3COO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 256.011 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Au 2.0000 C 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AuCH3COO(aq) -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Au+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3080 4.3174 4.2931 4.2675 + 4.2561 4.2659 4.2918 4.3316 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -49.870 kcal/mol [reported] +* delH0f = -68.310 kcal/mol [reported] +* S0PrTr = 48.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Azelaic_acid(aq) C9H16O4 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 188.224 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 9.0000 C 16.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Azelaic_acid(aq) -2.0000 O2(g) + -1.0000 H2O 4.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 165.3511 151.0524 134.6447 119.7257 + 105.1465 93.7611 84.6702 77.3241 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -163.660 kcal/mol [reported] +* delH0f = -240.700 kcal/mol [reported] +* S0PrTr = 101.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Azelate C9H14O4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 186.208 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 9.0000 C 14.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Azelate -2.0000 H+ + -2.0000 O2(g) -1.0000 H2O + 4.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 175.3011 160.9699 144.7637 130.2750 + 116.4162 105.8973 97.8191 91.7173 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -150.130 kcal/mol [reported] +* delH0f = -241.660 kcal/mol [reported] +* S0PrTr = 53.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +B2O(OH)5- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 122.658 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 B 5.0000 H 6.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 B2O(OH)5- -1.0000 H+ + 2.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 18.6851 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 B2O(OH)5- -2.0000 B(OH)3(aq) +* -1.0000 OH- 1.0000 H2O +* ref-state data: +* logK = -4.690 [source: 80bas ] +* delG0f = -437.589 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +BF2(OH)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 22-nov-1983 +* mol.wt. = 82.822 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 B 2.0000 F 2.0000 H + 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 BF2(OH)2- -1.0000 H2O + 1.0000 B(OH)3(aq) 1.0000 H+ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.6174 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80bas ] +* delG0f = -318.560 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +BF3OH- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 28-jan-1990 +* mol.wt. = 84.814 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 B 3.0000 F 1.0000 H + 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 BF3OH- -2.0000 H2O + 1.0000 B(OH)3(aq) 2.0000 H+ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -15.8871 -13.1908 -9.5297 -5.2701 + 0.0564 5.2920 10.4232 15.2410 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80bas ] +* delG0f = -338.180 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = -88.610 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 27-mar-1992 +* mol.wt. = 86.805 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 B 4.0000 F +**** + 5 species in aqueous dissociation reaction: + -1.0000 BF4- -3.0000 H2O + 1.0000 B(OH)3(aq) 3.0000 H+ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -18.4182 -18.0049 -17.8656 -18.0717 + -18.6949 -19.6472 -20.9452 -22.7386 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -355.400 kcal/mol [reported] +* delH0f = -376.400 kcal/mol [reported] +* S0PrTr = 43.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 11-jul-1990 +* mol.wt. = 42.810 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 B 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 BO2- -1.0000 H+ + -1.0000 H2O 1.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.5434 9.2449 8.9831 8.8138 + 8.7333 8.7726 8.9385 9.2912 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -162.240 kcal/mol [reported] +* delH0f = -184.600 kcal/mol [reported] +* S0PrTr = -8.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Ala)+ Ba(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 225.413 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 1.0000 Ba 3.0000 C 6.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Ba++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.4555 9.3949 8.0104 6.6121 + 5.0982 3.7791 2.5950 1.4948 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -210.013 kcal/mol [reported] +* delH0f = -243.703 kcal/mol [reported] +* S0PrTr = 56.097 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Ala)2(aq) Ba(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 313.499 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 1.0000 Ba 6.0000 C 12.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Ala)2(aq) -2.0000 H+ + 1.0000 Ba++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.4019 19.3096 16.5323 13.7038 + 10.6423 8.0054 5.7030 3.6801 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -285.287 kcal/mol [reported] +* delH0f = -359.051 kcal/mol [reported] +* S0PrTr = 107.026 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(But)+ Ba(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 224.425 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Ba 4.0000 C 7.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(But)+ -1.0000 H+ + 1.0000 Ba++ 1.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.9251 4.8378 4.5643 4.1888 + 3.6992 3.2082 2.7135 2.2042 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -218.640 kcal/mol [reported] +* delH0f = -253.285 kcal/mol [reported] +* S0PrTr = 44.647 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(But)2(aq) Ba(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 311.524 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Ba 8.0000 C 14.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(But)2(aq) -2.0000 H+ + 1.0000 Ba++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.1227 9.9857 9.3962 8.5412 + 7.4110 6.2923 5.2103 4.1774 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -302.827 kcal/mol [reported] +* delH0f = -378.066 kcal/mol [reported] +* S0PrTr = 85.592 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 255.416 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Ba 4.0000 C 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(CH3COO)2(aq) -2.0000 H+ + 1.0000 Ba++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.0782 8.0118 7.7086 7.2768 + 6.7152 6.1623 5.6221 5.0920 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -312.620 kcal/mol [reported] +* delH0f = -358.010 kcal/mol [reported] +* S0PrTr = 59.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(For)+ Ba(CHO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 182.345 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Ba 1.0000 C 1.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(For)+ -1.0000 H+ + 1.0000 Ba++ 1.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4443 2.3727 2.2685 2.1675 + 2.0648 1.9766 1.8916 1.8067 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -219.775 kcal/mol [reported] +* delH0f = -228.918 kcal/mol [reported] +* S0PrTr = 34.547 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(For)2(aq) Ba(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 227.362 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Ba 2.0000 C 2.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(For)2(aq) -2.0000 H+ + 1.0000 Ba++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.4080 5.2960 5.1474 5.0312 + 4.9577 4.9416 4.9674 5.0429 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -304.769 kcal/mol [reported] +* delH0f = -329.933 kcal/mol [reported] +* S0PrTr = 62.275 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Gly)+ Ba(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 211.386 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 1.0000 Ba 2.0000 C 4.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Gly)+ -1.0000 H+ + 1.0000 Ba++ 1.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.2777 8.2881 7.0332 5.7866 + 4.4500 3.2910 2.2506 1.2787 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -211.341 kcal/mol [reported] +* delH0f = -235.808 kcal/mol [reported] +* S0PrTr = 54.327 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Gly)2(aq) Ba(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 285.446 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 1.0000 Ba 4.0000 C 8.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Gly)2(aq) -2.0000 H+ + 1.0000 Ba++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.1516 17.1868 14.6923 12.2244 + 9.6100 7.3951 5.4829 3.8141 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -287.819 kcal/mol [reported] +* delH0f = -343.302 kcal/mol [reported] +* S0PrTr = 102.940 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Glyc)+ Ba(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 212.371 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Ba 2.0000 C 3.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Glyc)+ -1.0000 H+ + 1.0000 Ba++ 1.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.8218 2.8338 2.7561 2.6227 + 2.4334 2.2324 2.0210 1.8013 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -256.564 kcal/mol [reported] +* delH0f = -282.924 kcal/mol [reported] +* S0PrTr = 34.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Glyc)2(aq) Ba(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 287.415 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Ba 4.0000 C 6.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Glyc)2(aq) -2.0000 H+ + 1.0000 Ba++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.9668 5.9674 5.7621 5.4392 + 5.0088 4.5858 4.1835 3.8208 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -378.689 kcal/mol [reported] +* delH0f = -436.833 kcal/mol [reported] +* S0PrTr = 66.059 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Lac)+ Ba(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 226.398 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Ba 3.0000 C 5.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Lac)+ -1.0000 H+ + 1.0000 Ba++ 1.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2353 3.2230 3.0798 2.8590 + 2.5573 2.2446 1.9210 1.5815 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -257.433 kcal/mol [reported] +* delH0f = -291.416 kcal/mol [reported] +* S0PrTr = 41.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Lac)2(aq) Ba(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 315.469 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Ba 6.0000 C 10.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Lac)2(aq) -2.0000 H+ + 1.0000 Ba++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.7209 6.6762 6.3106 5.7571 + 5.0199 4.2905 3.5880 2.9281 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -380.522 kcal/mol [reported] +* delH0f = -453.654 kcal/mol [reported] +* S0PrTr = 80.919 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Pent)+ Ba(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 238.452 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Ba 5.0000 C 9.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Pent)+ -1.0000 H+ + 1.0000 Ba++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.1301 5.0673 4.7279 4.2148 + 3.5124 2.7885 2.0504 1.2858 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -216.357 kcal/mol [reported] +* delH0f = -259.492 kcal/mol [reported] +* S0PrTr = 51.147 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Pent)2(aq) Ba(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 339.578 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Ba 10.0000 C 18.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Pent)2(aq) -2.0000 H+ + 1.0000 Ba++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.5261 10.4241 9.6302 8.3838 + 6.6648 4.9150 3.1904 1.5132 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -298.289 kcal/mol [reported] +* delH0f = -389.909 kcal/mol [reported] +* S0PrTr = 100.598 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Prop)+ Ba(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 210.399 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Ba 3.0000 C 5.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Prop)+ -1.0000 H+ + 1.0000 Ba++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.8594 4.7462 4.4582 4.0844 + 3.6128 3.1499 2.6888 2.2150 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -221.005 kcal/mol [reported] +* delH0f = -248.190 kcal/mol [reported] +* S0PrTr = 39.347 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(Prop)2(aq) Ba(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 283.470 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Ba 6.0000 C 10.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(Prop)2(aq) -2.0000 H+ + 1.0000 Ba++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.9906 9.8230 9.2514 8.4618 + 7.4465 6.4582 5.5077 4.5928 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -307.529 kcal/mol [reported] +* delH0f = -368.336 kcal/mol [reported] +* S0PrTr = 73.356 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba(o-Phthalate)(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 28-feb-1985 +* mol.wt. = 301.444 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Ba 8.0000 C 4.0000 H + 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ba(o-Phthalate)(aq) 1.0000 Ba++ + 1.0000 o-Phthalate +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.3300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Ba(o-Phthalate)(aq) -1.0000 Ba++ +* -1.0000 o-Phthalate +* ref-state data: +* logK = 2.330 [source: 89mar/smi ] +* delG0f = -265.124 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +BaB(OH)4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-apr-1989 +* mol.wt. = 216.167 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 B 1.0000 Ba 4.0000 H + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 BaB(OH)4+ -1.0000 H+ + 1.0000 B(OH)3(aq) 1.0000 Ba++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.8012 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80bas ] +* delG0f = -411.615 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +BaCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 17-aug-1992 +* mol.wt. = 196.372 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Ba 2.0000 C 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 BaCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Ba++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.8345 3.7677 3.5887 3.3529 + 3.0506 2.7475 2.4375 2.1104 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -223.650 kcal/mol [reported] +* delH0f = -242.850 kcal/mol [reported] +* S0PrTr = 33.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BaCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 197.336 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Ba 1.0000 C 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 BaCO3(aq) -1.0000 H+ + 1.0000 Ba++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.2001 7.6834 7.1146 6.6104 + 6.1030 5.6503 5.1743 4.5671 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -263.830 kcal/mol [reported] +* delH0f = -285.850 kcal/mol [reported] +* S0PrTr = 16.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BaCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 172.780 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Ba 1.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaCl+ 1.0000 Ba++ + 1.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.6306 0.4977 0.2349 -0.1195 + -0.6174 -1.1770 -1.8250 -2.6348 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -164.730 kcal/mol [reported] +* delH0f = -165.770 kcal/mol [reported] +* S0PrTr = 22.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BaF+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 156.325 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Ba 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaF+ 1.0000 Ba++ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2788 0.1833 -0.0404 -0.3562 + -0.8099 -1.3281 -1.9368 -2.7059 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -201.120 kcal/mol [reported] +* delH0f = -206.510 kcal/mol [reported] +* S0PrTr = 5.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BaNO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-dec-1984 +* mol.wt. = 199.332 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Ba 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaNO3+ 1.0000 Ba++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 BaNO3+ -1.0000 Ba++ +* -1.0000 NO3- +* ref-state data: +* logK = 0.900 [source: 76smi/mar ] +* delG0f = -161.765 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +BaOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 154.334 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Ba 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 BaOH+ -1.0000 H+ + 1.0000 Ba++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 13.4700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 BaOH+ -1.0000 Ba++ +* -1.0000 H2O 1.0000 H+ +* ref-state data: +* logK = -13.470 [source: 76bae/mes ] +* delG0f = -172.341 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Be(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 127.101 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Be 4.0000 C 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Be(CH3COO)2(aq) -2.0000 H+ + 1.0000 Be++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.8106 6.8023 7.6283 8.1530 + 8.4491 8.4920 8.3586 8.1017 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -263.740 kcal/mol [reported] +* delH0f = -336.230 kcal/mol [reported] +* S0PrTr = -43.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BeCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 68.057 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Be 2.0000 C 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 BeCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Be++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.6779 3.1079 3.4680 3.7035 + 3.8507 3.8964 3.8711 3.7884 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -174.020 kcal/mol [reported] +* delH0f = -213.040 kcal/mol [reported] +* S0PrTr = -45.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BeO2-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 41.011 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 1.0000 Be 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 BeO2-- -4.0000 H+ + 1.0000 Be++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 34.9175 32.1610 29.3071 27.0082 + 25.0991 23.9329 23.3286 23.2597 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -153.000 kcal/mol [reported] +* delH0f = -189.000 kcal/mol [reported] +* S0PrTr = -38.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Benzoate C7H5O2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 121.115 g/mol +* DHazero = 6.0 + charge = -1.0 +**** + 3 element(s): + 7.0000 C 5.0000 H 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Benzoate -4.0000 H2O + -1.0000 H+ -0.5000 O2(g) + 3.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 43.1843 39.9556 36.2806 32.9743 + 29.7968 27.3865 25.5645 24.2790 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -50.400 kcal/mol [reported] +* delH0f = -84.990 kcal/mol [reported] +* S0PrTr = 36.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Benzoic_acid(aq) C7H6O2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 122.123 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 7.0000 C 6.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Benzoic_acid(aq) -4.0000 H2O + -0.5000 O2(g) 3.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 38.9412 35.7554 32.0432 28.6191 + 25.2232 22.5293 20.3456 18.5592 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -56.130 kcal/mol [reported] +* delH0f = -85.070 kcal/mol [reported] +* S0PrTr = 55.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Br2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 22-jun-1995 +* mol.wt. = 159.808 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 1 element(s): + 2.0000 Br +**** + 5 species in aqueous dissociation reaction: + -1.0000 Br2(aq) -1.0000 H2O + 0.5000 O2(g) 2.0000 Br- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.2343 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = 4.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Butanal(aq) CH3(CH2)2CHO + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 72.107 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 C 8.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Butanal(aq) -0.5000 O2(g) + 1.0000 Acetic_acid(aq) 1.0000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 37.2875 34.1508 30.5993 27.3995 + 24.2953 21.8882 19.9815 18.4615 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sch/sho ] +* delG0f = -28.720 kcal/mol [reported] +* delH0f = -61.070 kcal/mol [reported] +* S0PrTr = 46.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Butanoate C3H7COO- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 25-mar-1993 +* mol.wt. = 87.098 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 4.0000 C 7.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Butanoate -1.0000 H+ + 1.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7974 4.8085 4.9043 5.0738 + 5.3424 5.6663 6.0624 6.5952 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -84.650 kcal/mol [reported] +* delH0f = -128.630 kcal/mol [reported] +* S0PrTr = 31.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CO2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 44.010 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 C 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CO2(aq) -1.0000 H2O + 1.0000 H+ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.5804 -6.3447 -6.2684 -6.3882 + -6.7235 -7.1969 -7.7868 -8.5280 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = -92.250 kcal/mol [reported] +* delH0f = -98.900 kcal/mol [reported] +* S0PrTr = 28.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CO3-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 60.009 g/mol +* DHazero = 4.5 + charge = -2.0 +**** + 2 element(s): + 1.0000 C 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CO3-- -1.0000 H+ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.6241 10.3288 10.1304 10.0836 + 10.2003 10.4648 10.8707 11.4638 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -126.191 kcal/mol [reported] +* delH0f = -161.385 kcal/mol [reported] +* S0PrTr = -11.950 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Ala)+ Ca(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 128.164 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 1.0000 Ca 6.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Ca++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.0396 9.1245 7.8932 6.6232 + 5.2244 3.9896 2.8746 1.8488 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -208.472 kcal/mol [reported] +* delH0f = -247.083 kcal/mol [reported] +* S0PrTr = 34.555 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Ala)2(aq) Ca(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 216.250 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 1.0000 Ca 12.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Ala)2(aq) -2.0000 H+ + 1.0000 Ca++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.6030 18.8192 16.3590 13.7859 + 10.9376 8.4335 6.2066 4.2168 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -284.046 kcal/mol [reported] +* delH0f = -364.714 kcal/mol [reported] +* S0PrTr = 78.835 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(But)+ Ca(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 127.176 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Ca 7.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Ca++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.2148 4.2976 4.2057 3.9843 + 3.6355 3.2484 2.8374 2.4097 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -217.467 kcal/mol [reported] +* delH0f = -257.034 kcal/mol [reported] +* S0PrTr = 23.105 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(But)2(aq) Ca(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 214.275 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 1.0000 Ca 14.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(But)2(aq) -2.0000 H+ + 1.0000 Ca++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.7782 8.9955 8.7755 8.2238 + 7.3540 6.4054 5.4290 4.4541 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -302.268 kcal/mol [reported] +* delH0f = -384.411 kcal/mol [reported] +* S0PrTr = 57.401 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 158.167 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Ca 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(CH3COO)2(aq) -2.0000 H+ + 1.0000 Ca++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.1424 7.3814 7.3918 7.2122 + 6.8608 6.4383 5.9716 5.4729 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -311.570 kcal/mol [reported] +* delH0f = -362.650 kcal/mol [reported] +* S0PrTr = 32.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(For)+ Ca(CHO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 85.096 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Ca 1.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(For)+ -1.0000 H+ + 1.0000 Ca++ 1.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.2692 2.3229 2.3489 2.3548 + 2.3465 2.3253 2.2928 2.2592 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -217.933 kcal/mol [reported] +* delH0f = -231.998 kcal/mol [reported] +* S0PrTr = 13.005 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(For)2(aq) Ca(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 130.113 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 1.0000 Ca 2.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(For)2(aq) -2.0000 H+ + 1.0000 Ca++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.0460 5.2058 5.3322 5.4330 + 5.5350 5.6219 5.6991 5.7878 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -302.982 kcal/mol [reported] +* delH0f = -335.050 kcal/mol [reported] +* S0PrTr = 34.084 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Gly)+ Ca(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 114.137 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 1.0000 Ca 4.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Gly)+ -1.0000 H+ + 1.0000 Ca++ 1.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.3098 8.4281 7.2834 6.1256 + 4.8655 3.7601 2.7637 1.8447 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -209.240 kcal/mol [reported] +* delH0f = -238.629 kcal/mol [reported] +* S0PrTr = 32.785 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Gly)2(aq) Ca(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 188.197 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 1.0000 Ca 8.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Gly)2(aq) -2.0000 H+ + 1.0000 Ca++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.1712 17.4463 15.1901 12.9056 + 10.4337 8.2958 6.4139 4.7409 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -285.555 kcal/mol [reported] +* delH0f = -347.942 kcal/mol [reported] +* S0PrTr = 74.749 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Glyc)+ Ca(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 115.122 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Ca 3.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Glyc)+ -1.0000 H+ + 1.0000 Ca++ 1.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.0923 2.1836 2.1832 2.1084 + 1.9643 1.7895 1.5940 1.3902 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -255.541 kcal/mol [reported] +* delH0f = -285.318 kcal/mol [reported] +* S0PrTr = 17.505 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Glyc)2(aq) Ca(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 190.166 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Ca 6.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Glyc)2(aq) -2.0000 H+ + 1.0000 Ca++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5360 4.7770 4.8106 4.6718 + 4.3845 4.0390 3.6673 3.3007 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -378.403 kcal/mol [reported] +* delH0f = -441.481 kcal/mol [reported] +* S0PrTr = 44.473 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Lac)+ Ca(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 129.149 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Ca 5.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Lac)+ -1.0000 H+ + 1.0000 Ca++ 1.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3342 2.4431 2.4254 2.3072 + 2.0945 1.8433 1.5658 1.2712 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -256.587 kcal/mol [reported] +* delH0f = -294.436 kcal/mol [reported] +* S0PrTr = 23.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Lac)2(aq) Ca(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 218.220 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Ca 10.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Lac)2(aq) -2.0000 H+ + 1.0000 Ca++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.9890 5.2461 5.1898 4.8846 + 4.3537 3.7517 3.1203 2.4899 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -380.563 kcal/mol [reported] +* delH0f = -459.217 kcal/mol [reported] +* S0PrTr = 57.364 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Pent)+ Ca(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 141.203 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 1.0000 Ca 9.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Pent)+ -1.0000 H+ + 1.0000 Ca++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.4637 4.5674 4.4054 4.0425 + 3.4770 2.8542 2.1983 1.5167 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -215.129 kcal/mol [reported] +* delH0f = -263.187 kcal/mol [reported] +* S0PrTr = 29.605 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Pent)2(aq) Ca(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 242.329 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 1.0000 Ca 18.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Pent)2(aq) -2.0000 H+ + 1.0000 Ca++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.2583 9.5042 9.0725 8.1227 + 6.6575 5.0724 3.4492 1.8264 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -297.634 kcal/mol [reported] +* delH0f = -396.159 kcal/mol [reported] +* S0PrTr = 72.407 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Prop)+ Ca(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 113.150 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Ca 5.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Prop)+ -1.0000 H+ + 1.0000 Ca++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.1603 4.2163 4.1088 3.8881 + 3.5562 3.1964 2.8177 2.4220 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -219.818 kcal/mol [reported] +* delH0f = -251.925 kcal/mol [reported] +* S0PrTr = 17.805 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(Prop)2(aq) Ca(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 186.221 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Ca 10.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca(Prop)2(aq) -2.0000 H+ + 1.0000 Ca++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.6685 8.8533 8.6490 8.1608 + 7.4041 6.5843 5.7381 4.8801 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -306.942 kcal/mol [reported] +* delH0f = -374.653 kcal/mol [reported] +* S0PrTr = 45.165 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca(o-Phthalate)(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 28-feb-1985 +* mol.wt. = 204.195 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 1.0000 Ca 4.0000 H + 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ca(o-Phthalate)(aq) 1.0000 Ca++ + 1.0000 o-Phthalate +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.4200 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Ca(o-Phthalate)(aq) -1.0000 Ca++ +* -1.0000 o-Phthalate +* ref-state data: +* logK = 2.420 [source: 89mar/smi ] +* delG0f = -263.336 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaB(OH)4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-apr-1989 +* mol.wt. = 118.918 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 B 1.0000 Ca 4.0000 H + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CaB(OH)4+ -1.0000 H+ + 1.0000 B(OH)3(aq) 1.0000 Ca++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.4222 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80bas ] +* delG0f = -410.222 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1993 +* mol.wt. = 99.123 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Ca 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CaCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Ca++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.7887 3.8263 3.7536 3.6031 + 3.3735 3.1201 2.8481 2.5592 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -221.660 kcal/mol [reported] +* delH0f = -245.620 kcal/mol [reported] +* S0PrTr = 12.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CaCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 100.087 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 1.0000 Ca 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CaCO3(aq) -1.0000 H+ + 1.0000 Ca++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.5021 7.0017 6.4516 5.9636 + 5.4683 5.0185 4.5355 3.9118 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -262.850 kcal/mol [reported] +* delH0f = -287.390 kcal/mol [reported] +* S0PrTr = 2.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CaCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 75.531 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Ca 1.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 CaCl+ 1.0000 Ca++ + 1.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.6729 0.6956 0.5886 0.3566 + -0.0399 -0.5332 -1.1352 -1.9071 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -162.550 kcal/mol [reported] +* delH0f = -169.250 kcal/mol [reported] +* S0PrTr = -1.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CaCl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 110.983 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Ca 2.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 CaCl2(aq) 1.0000 Ca++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4520 0.6436 0.6288 0.3811 + -0.1593 -0.9109 -1.8952 -3.2351 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -194.000 kcal/mol [reported] +* delH0f = -211.060 kcal/mol [reported] +* S0PrTr = 6.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CaF+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 59.076 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Ca 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CaF+ 1.0000 Ca++ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.6545 -0.6817 -0.8623 -1.1704 + -1.6492 -2.2147 -2.8835 -3.7204 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -200.390 kcal/mol [reported] +* delH0f = -208.600 kcal/mol [reported] +* S0PrTr = -9.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CaH2PO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-nov-1993 +* mol.wt. = 137.065 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Ca 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 CaH2PO4+ 1.0000 Ca++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CaH2PO4+ -1.0000 Ca++ +* -1.0000 H+ -1.0000 HPO4-- +* ref-state data: +* logK = 1.400 [source: 76smi/mar ] +* delG0f = -394.340 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaHCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-dec-1993 +* mol.wt. = 101.095 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Ca 1.0000 H + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CaHCO3+ 1.0000 Ca++ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.0951 -1.0467 -1.1592 -1.4181 + -1.8587 -2.4000 -3.0514 -3.8725 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -273.830 kcal/mol [reported] +* delH0f = -294.350 kcal/mol [reported] +* S0PrTr = 16.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CaHPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-aug-1983 +* mol.wt. = 136.057 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Ca 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 CaHPO4(aq) 1.0000 Ca++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.7400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CaHPO4(aq) -1.0000 Ca++ +* -1.0000 HPO4-- +* ref-state data: +* logK = 2.740 [source: 76smi/mar ] +* delG0f = -396.168 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaNO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-dec-1984 +* mol.wt. = 102.083 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Ca 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CaNO3+ 1.0000 Ca++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CaNO3+ -1.0000 Ca++ +* -1.0000 NO3- +* ref-state data: +* logK = 0.700 [source: 76smi/mar ] +* delG0f = -159.582 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 17-apr-1992 +* mol.wt. = 57.085 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Ca 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CaOH+ -1.0000 H+ + 1.0000 Ca++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 12.8500 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CaOH+ -1.0000 Ca++ +* -1.0000 H2O 1.0000 H+ +* ref-state data: +* logK = -12.850 [source: 76bae/mes ] +* delG0f = -171.277 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaP2O7-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-oct-1989 +* mol.wt. = 214.021 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 Ca 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 CaP2O7-- -1.0000 H2O + 1.0000 Ca++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0537 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CaP2O7-- -1.0000 Ca++ +* -1.0000 P2O7---- +* ref-state data: +* logK = 6.800 [source: 76smi/mar ] +* delG0f = -600.218 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaPO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-apr-1992 +* mol.wt. = 135.049 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Ca 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 CaPO4- -1.0000 H+ + 1.0000 Ca++ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.8618 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CaPO4- -1.0000 Ca++ +* -1.0000 PO4--- +* ref-state data: +* logK = 6.460 [source: 76smi/mar ] +* delG0f = -384.433 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 136.142 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Ca 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 CaSO4(aq) 1.0000 Ca++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.0713 -2.1111 -2.2647 -2.5111 + -2.9101 -3.4328 -4.1424 -5.1853 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -312.930 kcal/mol [reported] +* delH0f = -345.900 kcal/mol [reported] +* S0PrTr = 5.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(Ala)+ Cd(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.497 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 1.0000 Cd 6.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Cd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.8688 5.3348 4.5297 3.6445 + 2.6249 1.6927 0.8284 0.0191 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -100.082 kcal/mol [reported] +* delH0f = -141.016 kcal/mol [reported] +* S0PrTr = 29.238 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(Ala)2(aq) Cd(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 288.583 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 1.0000 Cd 12.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Ala)2(aq) -2.0000 H+ + 1.0000 Cd++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.9634 11.8894 10.2127 8.3329 + 6.1476 4.1524 2.3269 0.6611 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -179.940 kcal/mol [reported] +* delH0f = -263.420 kcal/mol [reported] +* S0PrTr = 71.877 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(But)+ Cd(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 199.509 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Cd 7.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Cd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.0778 3.2875 3.3297 3.2265 + 2.9944 2.7028 2.3746 2.0234 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -105.285 kcal/mol [reported] +* delH0f = -147.174 kcal/mol [reported] +* S0PrTr = 17.788 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(But)2(aq) Cd(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 286.608 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 1.0000 Cd 14.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(But)2(aq) -2.0000 H+ + 1.0000 Cd++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.4982 6.9760 7.0237 6.6942 + 6.0239 5.2185 4.3478 3.4528 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -191.463 kcal/mol [reported] +* delH0f = -276.419 kcal/mol [reported] +* S0PrTr = 50.443 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 230.500 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Cd 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(CH3COO)2(aq) -2.0000 H+ + 1.0000 Cd++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.9397 6.3625 6.5526 6.5147 + 6.2836 5.9418 5.5304 5.0698 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -199.400 kcal/mol [reported] +* delH0f = -254.520 kcal/mol [reported] +* S0PrTr = 24.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(CH3COO)3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 289.545 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 1.0000 Cd 9.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(CH3COO)3- -3.0000 H+ + 1.0000 Cd++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.0417 10.8558 11.2873 11.3180 + 11.0319 10.5806 10.0789 9.6402 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -288.030 kcal/mol [reported] +* delH0f = -376.010 kcal/mol [reported] +* S0PrTr = 31.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(CH3COO)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 348.589 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 8.0000 C 1.0000 Cd 12.0000 H + 8.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(CH3COO)4-- -4.0000 H+ + 1.0000 Cd++ 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 16.9163 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1567.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(CN)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 164.446 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 C 1.0000 Cd 2.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(CN)2(aq) 1.0000 Cd++ + 2.0000 CN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.3551 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 208.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(CN)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 190.464 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 C 1.0000 Cd 3.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(CN)3- 1.0000 Cd++ + 3.0000 CN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -14.8191 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 354.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(CN)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 216.482 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 4.0000 C 1.0000 Cd 4.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(CN)4-- 1.0000 Cd++ + 4.0000 CN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -18.2670 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 507.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(CO3)2-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-aug-1996 +* mol.wt. = 232.429 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 2.0000 C 1.0000 Cd 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(CO3)2-- -2.0000 H+ + 1.0000 Cd++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.2576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cd(CO3)2-- -2.0000 CO3-- +* -1.0000 Cd++ +* ref-state data: +* logK = 6.400 [source: 93sti/par ] +* delG0f = -279.673 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(For)+ Cd(CHO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 157.429 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Cd 1.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(For)+ -1.0000 H+ + 1.0000 Cd++ 1.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7875 1.9131 2.0101 2.0767 + 2.1284 2.1582 2.1722 2.1841 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -104.932 kcal/mol [reported] +* delH0f = -121.320 kcal/mol [reported] +* S0PrTr = 7.688 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(For)2(aq) Cd(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 202.446 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 1.0000 Cd 2.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(For)2(aq) -2.0000 H+ + 1.0000 Cd++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2893 3.6658 4.0095 4.2865 + 4.5428 4.7372 4.8912 5.0360 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -191.523 kcal/mol [reported] +* delH0f = -226.403 kcal/mol [reported] +* S0PrTr = 27.125 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(For)3- Cd(CHO2)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 247.464 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Cd 3.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(For)3- -3.0000 H+ + 1.0000 Cd++ 3.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.3478 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1141.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(For)4-- Cd(CHO2)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 292.482 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 4.0000 C 1.0000 Cd 4.0000 H + 8.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(For)4-- -4.0000 H+ + 1.0000 Cd++ 4.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 13.6401 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1489.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(Gly)+ Cd(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 186.470 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 1.0000 Cd 4.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Gly)+ -1.0000 H+ + 1.0000 Cd++ 1.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.6209 5.0885 4.3333 3.5271 + 2.6134 1.7850 1.0188 0.2996 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -100.236 kcal/mol [reported] +* delH0f = -132.088 kcal/mol [reported] +* S0PrTr = 27.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(Gly)2(aq) Cd(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 260.530 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 1.0000 Cd 8.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Gly)2(aq) -2.0000 H+ + 1.0000 Cd++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.1743 11.1564 9.6805 8.0865 + 6.2748 4.6435 3.1612 1.8107 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -180.576 kcal/mol [reported] +* delH0f = -246.607 kcal/mol [reported] +* S0PrTr = 65.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(Glyc)+ Cd(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 187.455 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Cd 3.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Glyc)+ -1.0000 H+ + 1.0000 Cd++ 1.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8178 1.9637 2.0143 1.9819 + 1.8800 1.7418 1.5814 1.4140 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -142.281 kcal/mol [reported] +* delH0f = -174.381 kcal/mol [reported] +* S0PrTr = 12.188 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(Glyc)2(aq) Cd(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 262.499 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Cd 6.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Glyc)2(aq) -2.0000 H+ + 1.0000 Cd++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.0242 4.3775 4.5086 4.4366 + 4.1958 3.8729 3.5095 3.1422 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -265.388 kcal/mol [reported] +* delH0f = -331.279 kcal/mol [reported] +* S0PrTr = 37.514 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(Lac)+ Cd(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 201.482 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Cd 5.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Lac)+ -1.0000 H+ + 1.0000 Cd++ 1.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9982 2.1631 2.1980 2.1237 + 1.9544 1.7409 1.4992 1.2420 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -143.409 kcal/mol [reported] +* delH0f = -183.519 kcal/mol [reported] +* S0PrTr = 17.888 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(Lac)2(aq) Cd(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 290.553 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Cd 10.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Lac)2(aq) -2.0000 H+ + 1.0000 Cd++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3618 4.7360 4.7826 4.5492 + 4.0698 3.4943 2.8742 2.2457 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -267.699 kcal/mol [reported] +* delH0f = -349.085 kcal/mol [reported] +* S0PrTr = 50.673 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(N3)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 196.451 g/mol +* DHazero = 0.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Cd 6.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(N3)2(aq) 1.0000 Cd++ + 2.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.4606 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 604.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(N3)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 238.472 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Cd 9.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(N3)3- 1.0000 Cd++ + 3.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.1263 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 949.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(N3)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 280.492 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 1.0000 Cd 12.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(N3)4-- 1.0000 Cd++ + 4.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.4942 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 1295.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(NH3)++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 129.442 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Cd 3.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(NH3)++ 1.0000 Cd++ + 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.5295 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -118.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(NH3)2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 146.472 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Cd 6.0000 H 2.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(NH3)2++ 1.0000 Cd++ + 2.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.2820 -4.8760 -4.3020 -3.5986 + -2.6688 -1.7454 -0.8558 -0.0222 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -158.900 kj/mol [reported] +* delG0f = -158.900 kj/mol [calculated] +* delH0f = -266.100 kj/mol [reported] +* S0PrTr = 144.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(NH3)4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 180.533 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Cd 12.0000 H 4.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(NH3)4++ 1.0000 Cd++ + 4.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.9948 -7.2914 -6.2584 -4.9652 + -3.2341 -1.4802 0.2495 1.9270 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -226.100 kj/mol [reported] +* delG0f = -226.100 kj/mol [calculated] +* delH0f = -450.200 kj/mol [reported] +* S0PrTr = 336.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(OH)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 146.426 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Cd 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(OH)2(aq) -2.0000 H+ + 1.0000 Cd++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 20.3402 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cd(OH)2(aq) -2.0000 OH- +* -1.0000 Cd++ +* ref-state data: +* logK = 7.650 [source: 76bae/mes ] +* delG0f = -104.186 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(OH)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-sep-1994 +* mol.wt. = 163.433 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Cd 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(OH)3- -3.0000 H+ + 1.0000 Cd++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 33.2852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cd(OH)3- -3.0000 OH- +* -1.0000 Cd++ +* ref-state data: +* logK = 8.700 [source: 76bae/mes ] +* delG0f = -143.214 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(OH)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-sep-1994 +* mol.wt. = 180.440 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 Cd 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(OH)4-- -4.0000 H+ + 1.0000 Cd++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 47.3303 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cd(OH)4-- -4.0000 OH- +* -1.0000 Cd++ +* ref-state data: +* logK = 8.650 [source: 76bae/mes ] +* delG0f = -180.741 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(OH)Cl(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 164.871 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Cd 1.0000 Cl 1.0000 H + 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cd(OH)Cl(aq) -1.0000 H+ + 1.0000 Cd++ 1.0000 Cl- + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.4328 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -403.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(Pent)+ Cd(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 213.536 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 1.0000 Cd 9.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Pent)+ -1.0000 H+ + 1.0000 Cd++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9771 3.2370 3.2427 3.0288 + 2.6102 2.1068 1.5533 0.9650 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -103.384 kcal/mol [reported] +* delH0f = -153.764 kcal/mol [reported] +* S0PrTr = 24.288 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(Pent)2(aq) Cd(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 314.662 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 1.0000 Cd 18.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Pent)2(aq) -2.0000 H+ + 1.0000 Cd++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.5304 7.0742 6.9534 6.2651 + 5.0381 3.6268 2.1341 0.6116 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -187.389 kcal/mol [reported] +* delH0f = -288.726 kcal/mol [reported] +* S0PrTr = 65.449 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(Prop)+ Cd(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 185.483 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Cd 5.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Prop)+ -1.0000 H+ + 1.0000 Cd++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.8057 3.0068 3.0544 2.9710 + 2.7746 2.5251 2.2409 1.9308 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -107.908 kcal/mol [reported] +* delH0f = -142.338 kcal/mol [reported] +* S0PrTr = 12.488 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(Prop)2(aq) Cd(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 258.554 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Cd 10.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(Prop)2(aq) -2.0000 H+ + 1.0000 Cd++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.0821 6.5531 6.6460 6.4069 + 5.8762 5.2205 4.4969 3.7328 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -196.520 kcal/mol [reported] +* delH0f = -267.043 kcal/mol [reported] +* S0PrTr = 38.207 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(SCN)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 228.578 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 1.0000 Cd 2.0000 N + 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(SCN)2(aq) 1.0000 Cd++ + 2.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.8649 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 97.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(SCN)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 286.662 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Cd 3.0000 N + 3.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(SCN)3- 1.0000 Cd++ + 3.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 189.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd2OH+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-aug-1996 +* mol.wt. = 241.829 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 2.0000 Cd 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd2OH+++ -1.0000 H+ + 1.0000 H2O 2.0000 Cd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.3851 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cd2OH+++ -2.0000 Cd++ +* -1.0000 OH- +* ref-state data: +* logK = 4.610 [source: 76bae/mes ] +* delG0f = -81.004 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd4(OH)4++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-aug-1996 +* mol.wt. = 517.673 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 4.0000 Cd 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd4(OH)4++++ -4.0000 H+ + 4.0000 Cd++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 362.1263 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cd4(OH)4++++ 4.0000 Cd++ +* 4.0000 OH- +* ref-state data: +* logK = 23.150 [source: 76bae/mes ] +* delG0f = 193.038 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdBr+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 192.315 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Br 1.0000 Cd +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdBr+ 1.0000 Br- + 1.0000 Cd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.2395 -2.1424 -2.1324 -2.2261 + -2.4496 -2.7894 -3.2706 -3.9628 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -193.940 kj/mol [reported] +* delG0f = -193.940 kj/mol [calculated] +* delH0f = -200.800 kj/mol [reported] +* S0PrTr = 39.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdBr2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 272.219 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Br 1.0000 Cd +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdBr2(aq) 1.0000 Cd++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.8614 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -302.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdBr3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 352.123 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 Br 1.0000 Cd +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdBr3- 1.0000 Cd++ + 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0968 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -407.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 171.456 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Cd 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Cd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.6545 2.8294 2.9028 2.8814 + 2.7795 2.6303 2.4479 2.2403 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -109.460 kcal/mol [reported] +* delH0f = -135.920 kcal/mol [reported] +* S0PrTr = 6.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CdCN+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 138.429 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Cd 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdCN+ 1.0000 CN- + 1.0000 Cd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.3129 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 64.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-aug-1996 +* mol.wt. = 172.420 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 1.0000 Cd 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdCO3(aq) -1.0000 H+ + 1.0000 Cd++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.3288 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CdCO3(aq) -1.0000 CO3-- +* -1.0000 Cd++ +* ref-state data: +* logK = 3.000 [source: 93sti/par ] +* delG0f = -148.844 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdCl+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-sep-1994 +* mol.wt. = 147.864 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cd 1.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdCl+ 1.0000 Cd++ + 1.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.7059 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -224.390 kj/mol [reported] +* delG0f = -224.390 kj/mol [calculated] +* delH0f = -240.600 kj/mol [reported] +* S0PrTr = 43.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdCl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 183.316 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Cd 2.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdCl2(aq) 1.0000 Cd++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.2792 -3.3384 -3.4725 -3.6895 + -4.0645 -4.5849 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -359.290 kj/mol [reported] +* delG0f = -359.290 kj/mol [calculated] +* delH0f = -405.000 kj/mol [reported] +* S0PrTr = 121.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdCl3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-sep-1994 +* mol.wt. = 218.769 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Cd 3.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdCl3- 1.0000 Cd++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.5011 -2.7112 -3.0634 -3.5218 + -4.1718 -4.9159 -5.8634 -7.2165 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -487.000 kj/mol [reported] +* delG0f = -487.000 kj/mol [calculated] +* delH0f = -561.100 kj/mol [reported] +* S0PrTr = 202.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdHCO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-aug-1996 +* mol.wt. = 173.428 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Cd 1.0000 H + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdHCO3+ 1.0000 Cd++ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.5000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CdHCO3+ -1.0000 Cd++ +* -1.0000 HCO3- +* ref-state data: +* logK = 1.500 [source: 93sti/par ] +* delG0f = -160.888 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdI+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 239.315 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cd 1.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdI+ 1.0000 Cd++ + 1.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.2563 -2.0710 -1.9542 -1.9484 + -2.0735 -2.3354 -2.7525 -3.3889 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -141.400 kj/mol [reported] +* delG0f = -141.400 kj/mol [calculated] +* delH0f = -141.000 kj/mol [reported] +* S0PrTr = 43.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdI2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 366.220 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Cd 2.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdI2(aq) 1.0000 Cd++ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.4685 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -201.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdI3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 493.124 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Cd 3.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdI3- 1.0000 Cd++ + 3.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.5506 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -259.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdI4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 620.029 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 1.0000 Cd 4.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdI4-- 1.0000 Cd++ + 4.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.0352 -5.3524 -4.7421 -4.4654 + -4.5986 -5.1243 -6.1031 -7.7413 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -315.900 kj/mol [reported] +* delG0f = -315.900 kj/mol [calculated] +* delH0f = -341.800 kj/mol [reported] +* S0PrTr = 326.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdN3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 154.431 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cd 3.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdN3+ 1.0000 Cd++ + 1.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.4970 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 262.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdNO2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 158.417 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cd 1.0000 N 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdNO2+ 1.0000 Cd++ + 1.0000 NO2- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.3700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -123.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-aug-1996 +* mol.wt. = 129.418 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cd 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdOH+ -1.0000 H+ + 1.0000 Cd++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 10.0751 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CdOH+ -1.0000 Cd++ +* -1.0000 OH- +* ref-state data: +* logK = 3.920 [source: 76bae/mes ] +* delG0f = -61.503 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdP2O7-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 286.354 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 Cd 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdP2O7-- -1.0000 H2O + 1.0000 Cd++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.8094 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2046.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdSCN+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 170.495 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Cd 1.0000 N + 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdSCN+ 1.0000 Cd++ + 1.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.3218 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 7.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 208.475 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Cd 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdSO4(aq) 1.0000 Cd++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0068 -0.0028 -0.0140 -0.0188 + -0.0253 -0.0329 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -822.130 kj/mol [reported] +* delG0f = -822.130 kj/mol [calculated] +* delH0f = -985.160 kj/mol [reported] +* S0PrTr = -53.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdSeO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 23-dec-1987 +* mol.wt. = 255.369 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Cd 4.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdSeO4(aq) 1.0000 Cd++ + 1.0000 SeO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.2700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CdSeO4(aq) -1.0000 Cd++ +* -1.0000 SeO4-- +* ref-state data: +* logK = 2.270 [source: 76smi/mar ] +* delG0f = -127.157 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ce(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 258.204 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Ce 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce(CH3COO)2+ -2.0000 H+ + 1.0000 Ce+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3334 4.8159 5.1395 5.2803 + 5.2794 5.1594 4.9539 4.6848 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -344.550 kcal/mol [reported] +* delH0f = -405.090 kcal/mol [reported] +* S0PrTr = -4.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ce(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 317.249 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Ce 9.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce(CH3COO)3(aq) -3.0000 H+ + 1.0000 Ce+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.3772 8.1510 8.7409 9.0899 + 9.2703 9.2744 9.1492 8.9235 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -434.760 kcal/mol [reported] +* delH0f = -524.960 kcal/mol [reported] +* S0PrTr = 10.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ce(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 260.133 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 1.0000 Ce 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce(CO3)2- -2.0000 H+ + 1.0000 Ce+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.1576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Ce(CO3)2- 1.0000 Ce+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -12.500 [source: 95spa/bru ] +* delG0f = -431.035 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ce(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 332.074 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 Ce 2.0000 H 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ce(HPO4)2- 1.0000 Ce+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Ce(HPO4)2- 1.0000 Ce+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -8.700 [source: 95spa/bru ] +* delG0f = -694.089 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ce(OH)2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 174.130 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Ce 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce(OH)2++ -2.0000 H+ + 1.0000 Ce++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.0098 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Ce(OH)2++ 1.0000 Ce++++ +* 2.0000 OH- +* ref-state data: +* logK = -30.000 [source: 95spa/bru ] +* delG0f = -237.586 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ce(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 330.058 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Ce 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce(PO4)2--- -2.0000 H+ + 1.0000 Ce+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.1437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Ce(PO4)2--- 1.0000 Ce+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -18.500 [source: 95spa/bru ] +* delG0f = -673.839 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ce2(OH)2(6+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 314.245 g/mol +* DHazero = 6.0 + charge = 6.0 +**** + 3 element(s): + 2.0000 Ce 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce2(OH)2(6+) -2.0000 H+ + 2.0000 Ce++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0098 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Ce2(OH)2(6+) 2.0000 Ce++++ +* 2.0000 OH- +* ref-state data: +* logK = -31.000 [source: 95spa/bru ] +* delG0f = -360.420 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ce3(OH)5++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 505.382 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 3.0000 Ce 5.0000 H 5.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce3(OH)5++++ -5.0000 H+ + 3.0000 Ce+++ 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 33.4754 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Ce3(OH)5++++ 3.0000 Ce+++ +* 5.0000 OH- +* ref-state data: +* logK = -36.500 [source: 95spa/bru ] +* delG0f = -722.570 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeBr++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 220.019 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Br 1.0000 Ce +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeBr++ 1.0000 Br- + 1.0000 Ce+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.3893 -0.3797 -0.5059 -0.7509 + -1.1507 -1.6369 -2.2245 -2.9756 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -186.988 kcal/mol [reported] +* delH0f = -195.709 kcal/mol [reported] +* S0PrTr = -25.010 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 199.160 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 1.0000 Ce 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CeCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Ce+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7730 2.0304 2.1953 2.2546 + 2.2290 2.1376 2.0005 1.8303 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -253.590 kcal/mol [reported] +* delH0f = -286.390 kcal/mol [reported] +* S0PrTr = -25.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.124 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Ce 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CeCO3+ -1.0000 H+ + 1.0000 Ce+++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9102 2.9284 2.9907 3.0839 + 3.1901 3.2442 3.1953 2.9488 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -297.887 kcal/mol [reported] +* delH0f = -309.988 kcal/mol [reported] +* S0PrTr = -40.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 175.568 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Ce 1.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeCl++ 1.0000 Ce+++ + 1.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1290 -0.3086 -0.6540 -1.1039 + -1.7133 -2.3739 -3.1123 -3.9979 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -193.400 kcal/mol [reported] +* delH0f = -203.800 kcal/mol [reported] +* S0PrTr = -22.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 211.020 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Ce 2.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeCl2+ 1.0000 Ce+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2225 -0.0308 -0.5100 -1.1358 + -2.0006 -2.9716 -4.1083 -5.5525 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -224.400 kcal/mol [reported] +* delH0f = -242.300 kcal/mol [reported] +* S0PrTr = -5.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 246.473 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Ce 3.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeCl3(aq) 1.0000 Ce+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5867 0.3936 0.0247 -0.4733 + -1.2099 -2.1169 -3.2920 -4.9530 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -255.200 kcal/mol [reported] +* delH0f = -283.500 kcal/mol [reported] +* S0PrTr = 2.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 281.926 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Ce 4.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeCl4- 1.0000 Ce+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.7093 0.7447 0.7701 0.7498 + 0.6074 0.2755 -0.3459 -1.4708 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -286.100 kcal/mol [reported] +* delH0f = -327.600 kcal/mol [reported] +* S0PrTr = 0.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeClO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 239.565 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Ce 1.0000 Cl 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeClO4++ 1.0000 Ce+++ + 1.0000 ClO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.7791 -1.9102 -1.0970 -0.5029 + -0.0760 0.1059 0.0865 -0.1535 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -166.246 kcal/mol [reported] +* delH0f = -210.026 kcal/mol [reported] +* S0PrTr = -36.060 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 159.113 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Ce 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeF++ 1.0000 Ce+++ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.9137 -4.2221 -4.7201 -5.3088 + -6.0554 -6.8296 -7.6708 -8.6554 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -234.700 kcal/mol [reported] +* delH0f = -242.000 kcal/mol [reported] +* S0PrTr = -14.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 178.112 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Ce 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeF2+ 1.0000 Ce+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.1201 -7.2714 -7.6461 -8.1775 + -8.9493 -9.8522 -10.9473 -12.3770 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -306.200 kcal/mol [reported] +* delH0f = -324.100 kcal/mol [reported] +* S0PrTr = -10.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 197.110 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Ce 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeF3(aq) 1.0000 Ce+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.6855 -9.5144 -9.4898 -9.6352 + -10.0315 -10.6855 -11.6839 -13.2360 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -376.600 kcal/mol [reported] +* delH0f = -409.300 kcal/mol [reported] +* S0PrTr = -19.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 216.109 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Ce 4.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeF4- 1.0000 Ce+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.1499 -11.3909 -10.5745 -9.8850 + -9.3335 -9.1264 -9.3323 -10.1574 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -446.500 kcal/mol [reported] +* delH0f = -498.900 kcal/mol [reported] +* S0PrTr = -46.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 237.102 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 Ce 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 CeH2PO4++ 1.0000 Ce+++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.0610 -9.6684 -9.5192 -9.6605 + -10.1287 -10.8428 -11.8039 -13.1146 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -435.100 kcal/mol [reported] +* delH0f = -480.100 kcal/mol [reported] +* S0PrTr = -25.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 201.132 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 Ce 1.0000 H + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeHCO3++ 1.0000 Ce+++ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.8538 -1.9190 -2.1745 -2.5697 + -3.1475 -3.7986 -4.5390 -5.4293 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -304.500 kcal/mol [reported] +* delH0f = -330.200 kcal/mol [reported] +* S0PrTr = -9.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 236.094 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Ce 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeHPO4+ 1.0000 Ce+++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 CeHPO4+ 1.0000 Ce+++ +* 1.0000 HPO4-- +* ref-state data: +* logK = -5.200 [source: 95spa/bru ] +* delG0f = -429.004 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeIO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 315.018 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Ce 1.0000 I 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeIO3++ 1.0000 Ce+++ + 1.0000 IO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.3111 -1.9000 -1.5930 -1.4595 + -1.4969 -1.6998 -2.0541 -2.6017 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -194.792 kcal/mol [reported] +* delH0f = -225.358 kcal/mol [reported] +* S0PrTr = -28.970 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 202.120 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Ce 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeNO3++ 1.0000 Ce+++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.8726 -1.3143 -0.8373 -0.5455 + -0.4218 -0.4905 -0.7271 -1.1659 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -189.900 kcal/mol [reported] +* delH0f = -223.200 kcal/mol [reported] +* S0PrTr = -32.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 156.114 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Ce 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CeO+ -2.0000 H+ + 1.0000 Ce+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.8775 16.4103 13.7039 11.3484 + 9.1367 7.4559 6.1126 4.9762 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -195.900 kcal/mol [reported] +* delH0f = -208.900 kcal/mol [reported] +* S0PrTr = 13.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 172.114 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Ce 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CeO2- -4.0000 H+ + 1.0000 Ce+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 43.4922 38.7580 33.5769 29.0900 + 24.9290 21.8527 19.5209 17.7445 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -222.100 kcal/mol [reported] +* delH0f = -230.300 kcal/mol [reported] +* S0PrTr = 38.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 173.122 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Ce 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CeO2H(aq) -3.0000 H+ + 1.0000 Ce+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 29.9492 26.1503 22.0900 18.6639 + 15.5722 13.3389 11.6515 10.2999 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -239.300 kcal/mol [reported] +* delH0f = -249.500 kcal/mol [reported] +* S0PrTr = 48.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 157.122 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Ce 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CeOH++ -1.0000 H+ + 1.0000 Ce+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.7937 8.4206 6.8743 5.4955 + 4.1684 3.1338 2.2895 1.5682 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -206.800 kcal/mol [reported] +* delH0f = -218.200 kcal/mol [reported] +* S0PrTr = -2.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeOH+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 157.122 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 Ce 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CeOH+++ -1.0000 H+ + 1.0000 Ce++++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.2049 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 CeOH+++ 1.0000 Ce++++ +* 1.0000 OH- +* ref-state data: +* logK = -17.200 [source: 95spa/bru ] +* delG0f = -182.529 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CePO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 235.086 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Ce 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 CePO4(aq) -1.0000 H+ + 1.0000 Ce+++ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.9718 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 CePO4(aq) 1.0000 Ce+++ +* 1.0000 PO4--- +* ref-state data: +* logK = -11.350 [source: 95spa/bru ] +* delG0f = -420.584 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +CeSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 236.179 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Ce 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 CeSO4+ 1.0000 Ce+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.6181 3.6870 2.5195 1.3609 + 0.0797 -1.1273 -2.3833 -3.8712 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -334.500 kcal/mol [reported] +* delH0f = -380.200 kcal/mol [reported] +* S0PrTr = -12.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Co(Ala)+ Co(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 147.019 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 1.0000 Co 6.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Co++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.2198 5.6449 4.8051 3.8989 + 2.8686 1.9354 1.0761 0.2798 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -94.099 kcal/mol [reported] +* delH0f = -136.245 kcal/mol [reported] +* S0PrTr = 20.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(Ala)2(aq) Co(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 235.106 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 1.0000 Co 12.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Ala)2(aq) -2.0000 H+ + 1.0000 Co++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.4019 12.3196 10.6670 8.8380 + 6.7299 4.8146 3.0653 1.4702 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -173.793 kcal/mol [reported] +* delH0f = -259.272 kcal/mol [reported] +* S0PrTr = 60.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(But)+ Co(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 146.032 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Co 7.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Co++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.8061 3.0977 3.2462 3.2510 + 3.1360 2.9458 2.7072 2.4400 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -99.984 kcal/mol [reported] +* delH0f = -144.234 kcal/mol [reported] +* S0PrTr = 4.699 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(But)2(aq) Co(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 233.130 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 1.0000 Co 14.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(But)2(aq) -2.0000 H+ + 1.0000 Co++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.1764 6.8060 7.0614 6.9504 + 6.5222 5.9269 5.2377 4.5003 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -186.135 kcal/mol [reported] +* delH0f = -274.655 kcal/mol [reported] +* S0PrTr = 33.314 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 177.022 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Co 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(CH3COO)2(aq) -2.0000 H+ + 1.0000 Co++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.6601 7.1468 7.4436 7.5321 + 7.4525 7.2493 6.9615 6.6108 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -192.770 kcal/mol [reported] +* delH0f = -251.460 kcal/mol [reported] +* S0PrTr = 7.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(CH3COO)3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 236.067 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 1.0000 Co 9.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(CH3COO)3- -3.0000 H+ + 1.0000 Co++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.2949 11.2810 11.9733 12.2992 + 12.3636 12.2406 12.0491 11.9130 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -281.890 kcal/mol [reported] +* delH0f = -373.730 kcal/mol [reported] +* S0PrTr = 10.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(For)+ Co(CHO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 103.951 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Co 1.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(For)+ -1.0000 H+ + 1.0000 Co++ 1.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7014 1.8934 2.0788 2.2370 + 2.3897 2.5078 2.5999 2.6835 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -99.399 kcal/mol [reported] +* delH0f = -118.148 kcal/mol [reported] +* S0PrTr = -5.401 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(For)2(aq) Co(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 148.969 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 1.0000 Co 2.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(For)2(aq) -2.0000 H+ + 1.0000 Co++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.9828 4.4259 4.8796 5.2859 + 5.6964 6.0317 6.3111 6.5672 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -184.926 kcal/mol [reported] +* delH0f = -223.371 kcal/mol [reported] +* S0PrTr = 9.997 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(Gly)+ Co(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 132.992 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 1.0000 Co 4.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Gly)+ -1.0000 H+ + 1.0000 Co++ 1.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.1629 4.7081 4.0543 3.3514 + 2.5501 1.8191 1.1396 0.5036 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -95.195 kcal/mol [reported] +* delH0f = -129.082 kcal/mol [reported] +* S0PrTr = 15.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(Gly)2(aq) Co(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 207.052 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 1.0000 Co 8.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Gly)2(aq) -2.0000 H+ + 1.0000 Co++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.4278 10.4666 9.0894 7.6142 + 5.9467 4.4482 3.0848 1.8403 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -175.957 kcal/mol [reported] +* delH0f = -243.427 kcal/mol [reported] +* S0PrTr = 55.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(Glyc)+ Co(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 133.977 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Co 3.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Glyc)+ -1.0000 H+ + 1.0000 Co++ 1.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.6334 1.8538 2.0023 2.0702 + 2.0780 2.0351 1.9592 1.8703 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -136.871 kcal/mol [reported] +* delH0f = -171.331 kcal/mol [reported] +* S0PrTr = -0.901 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(Glyc)2(aq) Co(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 209.021 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Co 6.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Glyc)2(aq) -2.0000 H+ + 1.0000 Co++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.6696 4.1774 4.5193 4.6687 + 4.6729 4.5624 4.3821 4.1739 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -260.101 kcal/mol [reported] +* delH0f = -329.556 kcal/mol [reported] +* S0PrTr = 20.386 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(HS)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 24-jun-1984 +* mol.wt. = 125.081 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Co 2.0000 H 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Co(HS)2(aq) 1.0000 Co++ + 2.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.0306 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -19.600 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Co(Lac)+ Co(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 148.004 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Co 5.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Lac)+ -1.0000 H+ + 1.0000 Co++ 1.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3049 2.5032 2.5888 2.5716 + 2.4696 2.3181 2.1345 1.9355 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -137.385 kcal/mol [reported] +* delH0f = -179.856 kcal/mol [reported] +* S0PrTr = 4.799 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(Lac)2(aq) Co(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 237.075 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Co 10.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Lac)2(aq) -2.0000 H+ + 1.0000 Co++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7712 5.2359 5.4198 5.3407 + 5.0401 4.6248 4.1458 3.6416 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -261.457 kcal/mol [reported] +* delH0f = -346.408 kcal/mol [reported] +* S0PrTr = 33.545 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(OH)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 92.948 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Co 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(OH)2(aq) -2.0000 H+ + 1.0000 Co++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 18.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Co(OH)2(aq) -2.0000 H2O +* -1.0000 Co++ 2.0000 H+ +* ref-state data: +* logK = -18.800 [source: 76bae/mes ] +* delG0f = -100.728 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Co(OH)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 17-apr-1992 +* mol.wt. = 126.963 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 Co 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(OH)4-- -4.0000 H+ + 1.0000 Co++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 45.7803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Co(OH)4-- -4.0000 OH- +* -1.0000 Co++ +* ref-state data: +* logK = 10.200 [source: 76smi/mar ] +* delG0f = -177.295 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Co(Pent)+ Co(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 160.058 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 1.0000 Co 9.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Pent)+ -1.0000 H+ + 1.0000 Co++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.8255 3.1571 3.2576 3.1411 + 2.8294 2.4195 1.9499 1.4430 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -97.933 kcal/mol [reported] +* delH0f = -150.673 kcal/mol [reported] +* S0PrTr = 11.199 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(Pent)2(aq) Co(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 261.184 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 1.0000 Co 18.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Pent)2(aq) -2.0000 H+ + 1.0000 Co++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.2301 6.9240 7.0087 6.5371 + 5.5504 4.3478 3.0353 1.6694 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -182.034 kcal/mol [reported] +* delH0f = -286.935 kcal/mol [reported] +* S0PrTr = 48.320 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(Prop)+ Co(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 132.005 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Co 5.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Prop)+ -1.0000 H+ + 1.0000 Co++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.3741 3.5866 3.6596 3.6104 + 3.4586 3.2530 3.0116 2.7455 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -101.557 kcal/mol [reported] +* delH0f = -138.347 kcal/mol [reported] +* S0PrTr = -0.601 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co(Prop)2(aq) Co(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 205.076 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Co 10.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(Prop)2(aq) -2.0000 H+ + 1.0000 Co++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.1900 7.6929 7.8559 7.7096 + 7.2974 6.7543 6.1333 5.4617 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -189.405 kcal/mol [reported] +* delH0f = -263.492 kcal/mol [reported] +* S0PrTr = 21.078 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Co2(OH)3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 168.888 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 2.0000 Co 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co2(OH)3+ -3.0000 H+ + 2.0000 Co++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 11.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Co2(OH)3+ -3.0000 H2O +* -2.0000 Co++ 3.0000 H+ +* ref-state data: +* logK = -11.200 [source: 76bae/mes ] +* delG0f = -180.784 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Co4(OH)4++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 17-apr-1992 +* mol.wt. = 303.762 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 4.0000 Co 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co4(OH)4++++ -4.0000 H+ + 4.0000 Co++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 30.3803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Co4(OH)4++++ -4.0000 Co++ +* -4.0000 OH- +* ref-state data: +* logK = 25.600 [source: 76smi/mar ] +* delG0f = -237.305 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CoBr2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 24-jun-1984 +* mol.wt. = 218.741 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Br 1.0000 Co +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoBr2(aq) 1.0000 Co++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.0345 0.0358 0.0545 0.0684 + 0.0875 0.1101 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -262.300 kj/mol [reported] +* delG0f = -262.300 kj/mol [calculated] +* delH0f = -301.200 kj/mol [reported] +* S0PrTr = 50.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CoCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 24-feb-1994 +* mol.wt. = 117.978 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Co 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CoCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Co++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.1018 3.2985 3.4093 3.4329 + 3.3861 3.2892 3.1560 2.9960 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -103.260 kcal/mol [reported] +* delH0f = -132.080 kcal/mol [reported] +* S0PrTr = -6.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CoCl+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 24-jun-1984 +* mol.wt. = 94.386 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Co +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoCl+ 1.0000 Cl- + 1.0000 Co++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1773 -0.1547 -0.2531 -0.4870 + -0.9079 -1.4601 -2.1658 -3.0916 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 74nau/ryz ] +* delG0f = -44.590 kcal/mol [reported] +* delG0f = -44.590 kcal/mol [calculated] +* delH0f = -53.430 kcal/mol [reported] +* S0PrTr = -11.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CoHS+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 28-jan-1990 +* mol.wt. = 92.007 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Co 1.0000 H 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoHS+ 1.0000 Co++ + 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.9813 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -18.300 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CoI2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 24-jun-1984 +* mol.wt. = 312.742 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Co 2.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoI2(aq) 1.0000 Co++ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.1569 0.0944 0.0457 -0.0215 + -0.1048 -0.1942 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -157.700 kj/mol [reported] +* delG0f = -157.700 kj/mol [calculated] +* delH0f = -168.600 kj/mol [reported] +* S0PrTr = 109.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CoNO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 24-jun-1984 +* mol.wt. = 120.938 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Co 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoNO3+ 1.0000 Co++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CoNO3+ -1.0000 Co++ +* -1.0000 NO3- +* ref-state data: +* logK = 0.200 [source: 76smi/mar ] +* delG0f = -39.780 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CoS2O3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 24-jun-1984 +* mol.wt. = 171.063 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Co 3.0000 O 2.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 CoS2O3(aq) -2.0000 O2(g) + -1.0000 H2O 1.0000 Co++ + 2.0000 H+ 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 126.9365 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -139.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CoSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 24-jun-1984 +* mol.wt. = 154.997 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Co 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoSO4(aq) 1.0000 Co++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0389 -0.0436 -0.0526 -0.0625 + -0.0765 -0.0935 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -799.100 kj/mol [reported] +* delG0f = -799.100 kj/mol [calculated] +* delH0f = -967.300 kj/mol [reported] +* S0PrTr = -92.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CoSeO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 28-aug-1984 +* mol.wt. = 201.891 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Co 4.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoSeO4(aq) 1.0000 Co++ + 1.0000 SeO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CoSeO4(aq) -1.0000 Co++ +* -1.0000 SeO4-- +* ref-state data: +* logK = 2.700 [source: 76smi/mar ] +* delG0f = -122.183 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cr(OH)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 86.011 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cr 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cr(OH)2+ -2.0000 H+ + 1.0000 Cr+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cr(OH)2+ -2.0000 H2O +* -1.0000 Cr+++ 2.0000 H+ +* ref-state data: +* logK = -9.700 [source: 76bae/mes ] +* delG0f = -146.767 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cr(OH)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 103.018 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Cr 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cr(OH)3(aq) -3.0000 H+ + 1.0000 Cr+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 18.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cr(OH)3(aq) -3.0000 H2O +* -1.0000 Cr+++ 3.0000 H+ +* ref-state data: +* logK = -18.000 [source: 76bae/mes ] +* delG0f = -192.131 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cr(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 120.025 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Cr 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cr(OH)4- -4.0000 H+ + 1.0000 Cr+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 27.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cr(OH)4- -4.0000 H2O +* -1.0000 Cr+++ 4.0000 H+ +* ref-state data: +* logK = -27.400 [source: 76bae/mes ] +* delG0f = -235.995 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cr2(OH)2++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 138.007 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 2.0000 Cr 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cr2(OH)2++++ -2.0000 H+ + 2.0000 Cr+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.0600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cr2(OH)2++++ -2.0000 Cr+++ +* -2.0000 H2O 2.0000 H+ +* ref-state data: +* logK = -5.060 [source: 76bae/mes ] +* delG0f = -199.721 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cr2O7-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 12-apr-1990 +* mol.wt. = 215.988 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 2.0000 Cr 7.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cr2O7-- -1.0000 H2O + 2.0000 CrO4-- 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -14.8562 -14.5192 -14.4028 -14.5556 + -15.0186 -15.7140 -16.6458 -17.9229 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -311.000 kcal/mol [reported] +* delH0f = -356.200 kcal/mol [reported] +* S0PrTr = 62.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cr3(OH)4(5+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 224.018 g/mol +* DHazero = 6.0 + charge = 5.0 +**** + 3 element(s): + 3.0000 Cr 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cr3(OH)4(5+) -4.0000 H+ + 3.0000 Cr+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.1500 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cr3(OH)4(5+) -4.0000 H2O +* -3.0000 Cr+++ 4.0000 H+ +* ref-state data: +* logK = -8.150 [source: 76bae/mes ] +* delG0f = -355.505 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CrBr++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-may-1984 +* mol.wt. = 131.900 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Br 1.0000 Cr +**** + 3 species in aqueous dissociation reaction: + -1.0000 CrBr++ 1.0000 Br- + 1.0000 Cr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2869 2.7813 2.1187 1.4215 + 0.6155 -0.1498 -0.9272 -1.7918 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 76del/hal ] +* delG0f = -67.700 kcal/mol [reported] +* delG0f = -67.700 kcal/mol [calculated] +* delH0f = -81.100 kcal/mol [reported] +* S0PrTr = -42.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CrCl++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-may-1984 +* mol.wt. = 87.449 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Cr +**** + 3 species in aqueous dissociation reaction: + -1.0000 CrCl++ 1.0000 Cl- + 1.0000 Cr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.1490 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 76del/hal ] +* delG0f = -77.800 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CrCl2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-may-1984 +* mol.wt. = 122.901 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Cr +**** + 3 species in aqueous dissociation reaction: + -1.0000 CrCl2+ 1.0000 Cr+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4395 -0.1596 -1.0120 -1.9866 + -3.2062 -4.4489 -5.7916 -7.3664 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 76del/hal ] +* delG0f = -109.600 kcal/mol [reported] +* delG0f = -109.600 kcal/mol [calculated] +* delH0f = -127.000 kcal/mol [reported] +* S0PrTr = -15.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CrO3Cl- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-may-1984 +* mol.wt. = 135.447 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Cl 1.0000 Cr 3.0000 O +**** + 6 species in aqueous dissociation reaction: + -1.0000 CrO3Cl- -3.0000 H+ + 0.7500 O2(g) 1.0000 Cl- + 1.0000 Cr+++ 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3093 3.0309 1.5837 0.2664 + -1.0425 -2.1094 -3.0718 -4.0379 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 76del/hal ] +* delG0f = -158.900 kcal/mol [reported] +* delG0f = -158.900 kcal/mol [calculated] +* delH0f = -180.400 kcal/mol [reported] +* S0PrTr = 49.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CrOH++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 16-feb-1990 +* mol.wt. = 69.003 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Cr 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CrOH++ -1.0000 H+ + 1.0000 Cr+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CrOH++ -1.0000 Cr+++ +* -1.0000 H2O 1.0000 H+ +* ref-state data: +* logK = -4.000 [source: 76bae/mes ] +* delG0f = -97.855 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cs(CH3COO)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 250.995 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Cs 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cs(CH3COO)2- -2.0000 H+ + 1.0000 Cs+ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.7463 9.7710 9.7341 9.7055 + 9.7306 9.8273 10.0007 10.2830 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -245.900 kcal/mol [reported] +* delH0f = -293.570 kcal/mol [reported] +* S0PrTr = 73.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CsBr(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 212.809 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Br 1.0000 Cs +**** + 3 species in aqueous dissociation reaction: + -1.0000 CsBr(aq) 1.0000 Br- + 1.0000 Cs+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4299 0.2712 0.0652 -0.1444 + -0.3864 -0.6337 -0.9238 -1.3287 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -94.210 kcal/mol [reported] +* delH0f = -88.090 kcal/mol [reported] +* S0PrTr = 58.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CsCH3COO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 191.950 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 1.0000 Cs 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CsCH3COO(aq) -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Cs+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.8166 4.7352 4.6264 4.5456 + 4.5064 4.5190 4.5693 4.6508 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -158.010 kcal/mol [reported] +* delH0f = -176.320 kcal/mol [reported] +* S0PrTr = 57.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CsCl(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 168.358 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Cs +**** + 3 species in aqueous dissociation reaction: + -1.0000 CsCl(aq) 1.0000 Cl- + 1.0000 Cs+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2850 0.1385 -0.0559 -0.2600 + -0.5044 -0.7620 -1.0691 -1.4973 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -100.900 kcal/mol [reported] +* delH0f = -100.950 kcal/mol [reported] +* S0PrTr = 52.580 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CsI(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 259.810 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Cs 1.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 CsI(aq) 1.0000 Cs+ + 1.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.2173 -0.2639 -0.3411 -0.4367 + -0.5717 -0.7386 -0.9650 -1.3154 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -82.480 kcal/mol [reported] +* delH0f = -76.840 kcal/mol [reported] +* S0PrTr = 61.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Ala)+ Cu(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 151.632 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 1.0000 Cu 6.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Cu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.1069 1.8545 1.3869 0.8242 + 0.1354 -0.5276 -1.1714 -1.7985 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -70.595 kcal/mol [reported] +* delH0f = -109.970 kcal/mol [reported] +* S0PrTr = 25.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Ala)2(aq) Cu(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 239.718 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 1.0000 Cu 12.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Ala)2(aq) -2.0000 H+ + 1.0000 Cu++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.7923 5.3297 4.3801 3.1883 + 1.7037 0.2778 -1.0774 -2.3488 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -154.654 kcal/mol [reported] +* delH0f = -237.360 kcal/mol [reported] +* S0PrTr = 65.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(But)+ Cu(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 150.644 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Cu 7.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Cu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3980 2.6982 2.8585 2.8780 + 2.7823 2.6107 2.3883 2.1336 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -71.854 kcal/mol [reported] +* delH0f = -114.768 kcal/mol [reported] +* S0PrTr = 9.880 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(But)2(aq) Cu(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 237.743 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 1.0000 Cu 14.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(But)2(aq) -2.0000 H+ + 1.0000 Cu++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.4238 6.0656 6.3267 6.2160 + 5.7846 5.1844 4.4894 3.7456 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -158.470 kcal/mol [reported] +* delH0f = -245.176 kcal/mol [reported] +* S0PrTr = 40.094 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 181.635 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Cu 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(CH3COO)2(aq) -2.0000 H+ + 1.0000 Cu++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.3339 5.8824 6.2418 6.3825 + 6.3507 6.1830 5.9220 5.5919 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -165.820 kcal/mol [reported] +* delH0f = -222.690 kcal/mol [reported] +* S0PrTr = 14.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(CH3COO)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 181.635 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Cu 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(CH3COO)2- -2.0000 H+ + 1.0000 Cu+ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.7896 9.2139 9.4804 9.5873 + 9.6004 9.5726 9.5674 9.6685 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -165.000 kcal/mol [reported] +* delH0f = -219.740 kcal/mol [reported] +* S0PrTr = 37.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(CH3COO)3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 240.680 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 1.0000 Cu 9.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(CH3COO)3- -3.0000 H+ + 1.0000 Cu++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.3041 9.3788 10.1499 10.5291 + 10.6268 10.5127 10.3120 10.1509 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -255.810 kcal/mol [reported] +* delH0f = -345.320 kcal/mol [reported] +* S0PrTr = 18.990 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(CO3)2-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 183.564 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 2.0000 C 1.0000 Cu 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(CO3)2-- -2.0000 H+ + 1.0000 Cu++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 10.4757 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87woo/gar ] +* delG0f = -1048.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cu(For)+ CuCHO2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 108.564 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Cu 1.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(For)+ -1.0000 H+ + 1.0000 Cu++ 1.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.5981 1.7731 1.9410 2.0872 + 2.2328 2.3486 2.4404 2.5238 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -70.888 kcal/mol [reported] +* delH0f = -88.300 kcal/mol [reported] +* S0PrTr = -0.220 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(For)2(aq) Cu(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 153.581 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 1.0000 Cu 2.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(For)2(aq) -2.0000 H+ + 1.0000 Cu++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.7982 4.2060 4.6107 4.9673 + 5.3255 5.6171 5.8594 6.0834 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -156.551 kcal/mol [reported] +* delH0f = -193.183 kcal/mol [reported] +* S0PrTr = 16.777 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Gly)+ Cu(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 137.605 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 1.0000 Cu 4.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Gly)+ -1.0000 H+ + 1.0000 Cu++ 1.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.4669 1.2080 0.7810 0.2890 + -0.3014 -0.8651 -1.4121 -1.9465 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -71.295 kcal/mol [reported] +* delH0f = -102.408 kcal/mol [reported] +* S0PrTr = 25.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Gly)2(aq) Cu(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 211.665 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 1.0000 Cu 8.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Gly)2(aq) -2.0000 H+ + 1.0000 Cu++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.1510 3.7266 2.9573 2.0325 + 0.9029 -0.1736 -1.1974 -2.1632 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -156.477 kcal/mol [reported] +* delH0f = -221.770 kcal/mol [reported] +* S0PrTr = 63.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Glyc)+ Cu(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 138.590 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Cu 3.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Glyc)+ -1.0000 H+ + 1.0000 Cu++ 1.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.6676 0.9434 1.1574 1.2890 + 1.3641 1.3777 1.3484 1.2974 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -109.438 kcal/mol [reported] +* delH0f = -142.561 kcal/mol [reported] +* S0PrTr = 4.280 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Glyc)2(aq) Cu(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 213.634 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Cu 6.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Glyc)2(aq) -2.0000 H+ + 1.0000 Cu++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4481 3.0075 3.4002 3.5911 + 3.6326 3.5491 3.3891 3.1959 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -233.022 kcal/mol [reported] +* delH0f = -300.664 kcal/mol [reported] +* S0PrTr = 27.166 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Lac)+ Cu(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 152.617 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Cu 5.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Lac)+ -1.0000 H+ + 1.0000 Cu++ 1.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.0232 1.3033 1.4848 1.5591 + 1.5518 1.4782 1.3586 1.2112 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -110.347 kcal/mol [reported] +* delH0f = -151.481 kcal/mol [reported] +* S0PrTr = 9.980 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Lac)2(aq) Cu(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 241.688 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Cu 10.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Lac)2(aq) -2.0000 H+ + 1.0000 Cu++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.0145 3.5756 3.8618 3.8712 + 3.6543 3.3026 2.8733 2.4084 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -235.047 kcal/mol [reported] +* delH0f = -318.184 kcal/mol [reported] +* S0PrTr = 40.325 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(NH3)2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-nov-1993 +* mol.wt. = 97.607 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Cu 6.0000 H 2.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cu(NH3)2++ 1.0000 Cu++ + 2.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.1376 -7.4512 -6.5583 -5.5711 + -4.3752 -3.2564 -2.2241 -1.2874 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -30.360 kj/mol [reported] +* delG0f = -30.360 kj/mol [calculated] +* delH0f = -142.300 kj/mol [reported] +* S0PrTr = 111.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(NH3)3++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-nov-1993 +* mol.wt. = 114.638 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Cu 9.0000 H 3.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cu(NH3)3++ 1.0000 Cu++ + 3.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.2907 -10.2719 -8.9398 -7.4688 + -5.6902 -4.0160 -2.4534 -1.0063 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -72.970 kj/mol [reported] +* delG0f = -73.167 kj/mol [calculated] +* delH0f = -245.600 kj/mol [reported] +* S0PrTr = 199.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 155.557 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Cu 2.0000 N 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cu(NO2)2(aq) 1.0000 Cu++ + 2.0000 NO2- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Cu(NO2)2(aq) -2.0000 NO2- +* -1.0000 Cu++ +* ref-state data: +* logK = 3.030 [source: 82hog ] +* delG0f = -3.859 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cu(Pent)+ Cu(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 164.671 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 1.0000 Cu 9.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Pent)+ -1.0000 H+ + 1.0000 Cu++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4061 2.7473 2.8607 2.7599 + 2.4684 2.0776 1.6242 1.1289 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -69.817 kcal/mol [reported] +* delH0f = -121.221 kcal/mol [reported] +* S0PrTr = 16.380 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Pent)2(aq) Cu(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 265.797 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 1.0000 Cu 18.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Pent)2(aq) -2.0000 H+ + 1.0000 Cu++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.4672 6.1741 6.2655 5.7951 + 4.8060 3.5992 2.2816 0.9098 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -154.382 kcal/mol [reported] +* delH0f = -257.470 kcal/mol [reported] +* S0PrTr = 55.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Prop)+ Cu(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 136.618 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Cu 5.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Prop)+ -1.0000 H+ + 1.0000 Cu++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4083 2.6762 2.8147 2.8292 + 2.7448 2.5956 2.4009 2.1728 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -74.124 kcal/mol [reported] +* delH0f = -109.577 kcal/mol [reported] +* S0PrTr = 4.580 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(Prop)2(aq) Cu(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 209.689 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Cu 10.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu(Prop)2(aq) -2.0000 H+ + 1.0000 Cu++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.4333 6.0326 6.2980 6.2402 + 5.9116 5.4321 4.8608 4.2285 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -162.995 kcal/mol [reported] +* delH0f = -235.268 kcal/mol [reported] +* S0PrTr = 27.858 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CuCH3COO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 122.591 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 1.0000 Cu 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CuCH3COO(aq) -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Cu+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3220 4.4274 4.4756 4.4821 + 4.4648 4.4364 4.4013 4.3606 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -76.770 kcal/mol [reported] +* delH0f = -99.970 kcal/mol [reported] +* S0PrTr = 28.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CuCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 122.591 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Cu 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CuCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Cu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.2860 2.5252 2.6866 2.7604 + 2.7677 2.7168 2.6221 2.4942 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -75.640 kcal/mol [reported] +* delH0f = -103.120 kcal/mol [reported] +* S0PrTr = -1.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CuCO3(OH)2-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 157.570 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 1.0000 C 1.0000 Cu 2.0000 H + 5.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CuCO3(OH)2-- -3.0000 H+ + 1.0000 Cu++ 1.0000 HCO3- + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 23.4440 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87woo/gar ] +* delG0f = -861.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 123.555 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 1.0000 Cu 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CuCO3(aq) -1.0000 H+ + 1.0000 Cu++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.3735 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87woo/gar ] +* delG0f = -502.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuCl+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 98.999 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Cu +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuCl+ 1.0000 Cl- + 1.0000 Cu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.4370 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -68.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuCl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 134.451 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Cu +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuCl2(aq) 1.0000 Cu++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.1585 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -197.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuCl2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 134.451 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Cu +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuCl2- 1.0000 Cu+ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.8212 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -240.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuCl3-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 169.904 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Cu +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuCl3-- 1.0000 Cu+ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.6289 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -376.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuCl4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 205.357 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Cu +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuCl4-- 1.0000 Cu++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.5681 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87woo/gar ] +* delG0f = -433.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuF+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1980 +* mol.wt. = 82.544 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cu 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuF+ 1.0000 Cu++ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CuF+ -1.0000 Cu++ +* -1.0000 F- +* ref-state data: +* logK = 1.200 [source: 76smi/mar ] +* delG0f = -53.302 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuH2PO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 160.533 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Cu 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 CuH2PO4+ 1.0000 Cu++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.9654 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CuH2PO4+ -1.0000 Cu++ +* -1.0000 H2PO4- +* ref-state data: +* logK = 1.760 [source: 79mat/spo ] +* delG0f = -256.866 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuHPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 159.525 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Cu 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuHPO4(aq) 1.0000 Cu++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.0600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CuHPO4(aq) -1.0000 Cu++ +* -1.0000 HPO4-- +* ref-state data: +* logK = 4.060 [source: 76smi/mar ] +* delG0f = -250.174 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuNH3++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-nov-1993 +* mol.wt. = 80.577 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Cu 3.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuNH3++ 1.0000 Cu++ + 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.0400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CuNH3++ -1.0000 Cu++ +* -1.0000 NH3(aq) +* ref-state data: +* logK = 4.040 [source: 76smi/mar ] +* delG0f = 3.780 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuNO2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 31-jan-1990 +* mol.wt. = 109.552 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cu 1.0000 N 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuNO2+ 1.0000 Cu++ + 1.0000 NO2- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.0200 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CuNO2+ -1.0000 Cu++ +* -1.0000 NO2- +* ref-state data: +* logK = 2.020 [source: 82hog ] +* delG0f = 5.219 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuO2-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 95.545 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 1.0000 Cu 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CuO2-- -4.0000 H+ + 1.0000 Cu++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 39.4497 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -183.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 80.553 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cu 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CuOH+ -1.0000 H+ + 1.0000 Cu++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.2875 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87woo/gar ] +* delG0f = -130.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuPO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 158.517 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Cu 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 CuPO4- -1.0000 H+ + 1.0000 Cu++ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.4718 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CuPO4- -1.0000 Cu++ +* -1.0000 PO4--- +* ref-state data: +* logK = 9.850 [source: 79mat/spo ] +* delG0f = -241.263 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt, pit + revised = 24-sep-1996 +* mol.wt. = 159.610 g/mol +* DHazero = 0.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Cu 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuSO4(aq) 1.0000 Cu++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.3600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 CuSO4(aq) -1.0000 Cu++ +* -1.0000 SO4-- +* ref-state data: +* logK = 2.360 [source: 89smi/mar ] +* delG0f = -165.475 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Decanal(aq) CH3(CH2)8CHO + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 156.268 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 10.0000 C 20.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Decanal(aq) -0.5000 O2(g) + 1.0000 Acetic_acid(aq) 4.0000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.5557 0.2639 1.3947 2.5884 + 3.9373 5.1757 6.3748 7.6704 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sch/sho ] +* delG0f = -16.600 kcal/mol [reported] +* delH0f = -95.290 kcal/mol [reported] +* S0PrTr = 86.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Decanoate C10H19O2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 171.260 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 10.0000 C 19.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Decanoate -4.0000 O2(g) + -1.0000 H+ 5.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 322.1894 294.1849 262.0269 232.6845 + 203.8515 181.1754 162.9249 148.0275 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -72.460 kcal/mol [reported] +* delH0f = -162.700 kcal/mol [reported] +* S0PrTr = 72.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Decanoic_acid(aq) C10H20O2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 172.268 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 10.0000 C 20.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Decanoic_acid(aq) -4.0000 O2(g) + 5.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 317.2629 289.2664 257.0327 227.5724 + 198.5865 175.7584 157.3487 142.2600 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -79.170 kcal/mol [reported] +* delH0f = -162.200 kcal/mol [reported] +* S0PrTr = 96.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Diglycine(aq) C4H8N2O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 132.119 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 8.0000 H 2.0000 N + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Diglycine(aq) -1.0000 H2O + 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.6923 2.5863 2.3792 2.1077 + 1.7513 1.3936 1.0423 0.6998 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 92sho ] +* delG0f = -117.020 kcal/mol [reported] +* delH0f = -175.640 kcal/mol [reported] +* S0PrTr = 54.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Diketopiperazine(aq) C4H6N2O2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 114.104 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 2.0000 N + 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Diketopiperazine(aq) -2.0000 H2O + 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.3302 4.7063 3.9115 3.1054 + 2.2228 1.4490 0.7605 0.1401 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 92sho ] +* delG0f = -57.440 kcal/mol [reported] +* delH0f = -99.300 kcal/mol [reported] +* S0PrTr = 53.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Dodecanoate C12H23O2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 199.313 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 12.0000 C 23.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Dodecanoate -5.0000 O2(g) + -1.0000 H+ 6.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 401.6655 366.6426 326.4147 289.6959 + 253.5957 225.1800 202.2763 183.5204 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -68.370 kcal/mol [reported] +* delH0f = 174.040 kcal/mol [reported] +* S0PrTr = 85.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Dodecanoic_acid(aq) C12H24O2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.321 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 12.0000 C 24.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Dodecanoic_acid(aq) -5.0000 O2(g) + 6.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 396.7327 361.7241 321.4171 284.5777 + 248.3315 219.7860 196.7675 177.9063 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -75.080 kcal/mol [reported] +* delH0f = -173.540 kcal/mol [reported] +* S0PrTr = 109.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Dy(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 280.589 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Dy 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Dy(CH3COO)2+ -2.0000 H+ + 1.0000 Dy+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3545 4.9625 5.3765 5.5521 + 5.5365 5.3647 5.0865 4.7332 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -341.450 kcal/mol [reported] +* delH0f = -405.710 kcal/mol [reported] +* S0PrTr = -16.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Dy(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 339.634 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Dy 9.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Dy(CH3COO)3(aq) -3.0000 H+ + 1.0000 Dy+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.3598 8.3489 9.0843 9.4748 + 9.5997 9.4780 9.1849 8.7670 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -431.590 kcal/mol [reported] +* delH0f = -526.620 kcal/mol [reported] +* S0PrTr = -5.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Dy(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 282.518 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 1.0000 Dy 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Dy(CO3)2- -2.0000 H+ + 1.0000 Dy+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.4576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Dy(CO3)2- 1.0000 Dy+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -13.200 [source: 95spa/bru ] +* delG0f = -429.090 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Dy(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 354.459 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 Dy 2.0000 H 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Dy(HPO4)2- 1.0000 Dy+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Dy(HPO4)2- 1.0000 Dy+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -9.800 [source: 95spa/bru ] +* delG0f = -692.690 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Dy(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 230.529 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Dy 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Dy(OH)4- -4.0000 H+ + 1.0000 Dy+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 33.4803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Dy(OH)4- 1.0000 Dy+++ +* 4.0000 OH- +* ref-state data: +* logK = -22.500 [source: 95spa/bru ] +* delG0f = -339.776 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Dy(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 352.443 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Dy 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Dy(PO4)2--- -2.0000 H+ + 1.0000 Dy+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.4437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Dy(PO4)2--- 1.0000 Dy+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -21.200 [source: 95spa/bru ] +* delG0f = -674.622 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Dy(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 354.627 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Dy 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Dy(SO4)2- 1.0000 Dy+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Dy(SO4)2- 1.0000 Dy+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -5.000 [source: 95spa/bru ] +* delG0f = -521.381 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 221.545 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 1.0000 Dy 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 DyCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Dy+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7926 2.1037 2.3105 2.3903 + 2.3665 2.2610 2.1001 1.9006 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -250.590 kcal/mol [reported] +* delH0f = -286.150 kcal/mol [reported] +* S0PrTr = -34.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 222.509 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Dy 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 DyCO3+ -1.0000 H+ + 1.0000 Dy+++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.2337 2.3324 2.4873 2.6646 + 2.8531 2.9706 2.9703 2.7582 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -295.800 kcal/mol [reported] +* delH0f = -310.100 kcal/mol [reported] +* S0PrTr = -48.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 197.953 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Dy +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyCl++ 1.0000 Cl- + 1.0000 Dy+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0815 -0.2353 -0.5709 -1.0297 + -1.6669 -2.3655 -3.1476 -4.0796 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -190.400 kcal/mol [reported] +* delH0f = -203.200 kcal/mol [reported] +* S0PrTr = -29.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 233.405 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Dy +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyCl2+ 1.0000 Dy+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2176 0.0425 -0.4005 -1.0413 + -1.9708 -3.0341 -4.2779 -5.8363 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -221.400 kcal/mol [reported] +* delH0f = -242.200 kcal/mol [reported] +* S0PrTr = -14.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 268.858 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Dy +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyCl3(aq) 1.0000 Dy+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5033 0.4669 0.1762 -0.3418 + -1.1944 -2.2748 -3.6563 -5.5413 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -252.200 kcal/mol [reported] +* delH0f = -284.200 kcal/mol [reported] +* S0PrTr = -9.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 304.311 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Dy +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyCl4- 1.0000 Dy+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5894 0.8913 1.0590 1.0229 + 0.7156 0.1312 -0.7885 -2.2343 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -283.000 kcal/mol [reported] +* delH0f = -329.600 kcal/mol [reported] +* S0PrTr = -16.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 181.498 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Dy 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyF++ 1.0000 Dy+++ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.3602 -4.6619 -5.1720 -5.7899 + -6.5850 -7.4151 -8.3164 -9.3622 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -232.400 kcal/mol [reported] +* delH0f = -241.100 kcal/mol [reported] +* S0PrTr = -18.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.497 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Dy 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyF2+ 1.0000 Dy+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.0592 -8.1510 -8.5112 -9.0776 + -9.9348 -10.9484 -12.1681 -13.7290 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -304.500 kcal/mol [reported] +* delH0f = -323.800 kcal/mol [reported] +* S0PrTr = -14.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 219.495 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Dy 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyF3(aq) 1.0000 Dy+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.0710 -10.7605 -10.6775 -10.8610 + -11.3910 -12.2325 -13.4487 -15.2342 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -375.400 kcal/mol [reported] +* delH0f = -409.800 kcal/mol [reported] +* S0PrTr = -25.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 238.494 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Dy 4.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyF4- 1.0000 Dy+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.8720 -12.8569 -11.9103 -11.2479 + -10.8744 -10.9337 -11.4556 -12.6286 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -445.600 kcal/mol [reported] +* delH0f = -500.800 kcal/mol [reported] +* S0PrTr = -54.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 259.487 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 Dy 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 DyH2PO4++ 1.0000 Dy+++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.8034 -9.3751 -9.2049 -9.3447 + -9.8297 -10.5727 -11.5694 -12.9193 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -431.800 kcal/mol [reported] +* delH0f = -479.700 kcal/mol [reported] +* S0PrTr = -34.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 223.517 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 Dy 1.0000 H + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyHCO3++ 1.0000 Dy+++ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6722 -1.6991 -1.9304 -2.3213 + -2.9134 -3.5914 -4.3657 -5.2926 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -301.300 kcal/mol [reported] +* delH0f = -329.700 kcal/mol [reported] +* S0PrTr = -18.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 258.479 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Dy 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyHPO4+ 1.0000 Dy+++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 DyHPO4+ 1.0000 Dy+++ +* 1.0000 HPO4-- +* ref-state data: +* logK = -5.800 [source: 95spa/bru ] +* delG0f = -426.923 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 224.505 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Dy 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 DyNO3++ 1.0000 Dy+++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.7089 -0.1415 0.3262 0.5920 + 0.6720 0.5545 0.2669 -0.2236 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -185.400 kcal/mol [reported] +* delH0f = -223.200 kcal/mol [reported] +* S0PrTr = -43.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 178.499 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Dy 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 DyO+ -2.0000 H+ + 1.0000 Dy+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.5025 16.1171 13.4975 11.2149 + 9.0680 7.4325 6.1218 5.0124 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -193.400 kcal/mol [reported] +* delH0f = -209.000 kcal/mol [reported] +* S0PrTr = 4.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 194.499 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Dy 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 DyO2- -4.0000 H+ + 1.0000 Dy+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 37.6422 33.4804 28.9249 24.9809 + 21.3249 18.6231 16.5778 15.0317 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -226.400 kcal/mol [reported] +* delH0f = -237.700 kcal/mol [reported] +* S0PrTr = 28.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 195.507 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Dy 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 DyO2H(aq) -3.0000 H+ + 1.0000 Dy+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.4307 24.8309 20.9656 17.6869 + 14.7069 12.5316 10.8657 9.5111 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -238.200 kcal/mol [reported] +* delH0f = -251.100 kcal/mol [reported] +* S0PrTr = 39.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 179.507 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Dy 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 DyOH++ -1.0000 H+ + 1.0000 Dy+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.1113 7.8342 6.3926 5.1044 + 3.8607 2.8870 2.0879 1.4024 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -204.700 kcal/mol [reported] +* delH0f = -216.500 kcal/mol [reported] +* S0PrTr = -10.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DyPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 257.471 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Dy 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 DyPO4(aq) -1.0000 H+ + 1.0000 Dy+++ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.1782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 DyPO4(aq) 1.0000 Dy+++ +* 1.0000 PO4--- +* ref-state data: +* logK = -12.500 [source: 95spa/bru ] +* delG0f = -419.253 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +DySO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 258.564 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Dy 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 DySO4+ 1.0000 Dy+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.3645 -3.6430 -4.0612 -4.5358 + -5.1455 -5.8258 -6.6598 -7.8038 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -341.600 kcal/mol [reported] +* delH0f = -379.000 kcal/mol [reported] +* S0PrTr = -17.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Er(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 285.349 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Er 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Er(CH3COO)2+ -2.0000 H+ + 1.0000 Er+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3292 4.9844 5.4731 5.7352 + 5.8242 5.7520 5.5682 5.3036 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -342.620 kcal/mol [reported] +* delH0f = -408.540 kcal/mol [reported] +* S0PrTr = -22.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Er(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 344.394 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Er 9.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Er(CH3COO)3(aq) -3.0000 H+ + 1.0000 Er+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.3143 8.3783 9.2379 9.7760 + 10.0809 10.1296 9.9960 9.7273 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -432.750 kcal/mol [reported] +* delH0f = -529.990 kcal/mol [reported] +* S0PrTr = -13.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Er(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 287.278 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 1.0000 Er 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Er(CO3)2- -2.0000 H+ + 1.0000 Er+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.2576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Er(CO3)2- 1.0000 Er+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -13.400 [source: 95spa/bru ] +* delG0f = -430.563 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Er(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 359.219 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 Er 2.0000 H 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Er(HPO4)2- 1.0000 Er+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Er(HPO4)2- 1.0000 Er+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -10.000 [source: 95spa/bru ] +* delG0f = -694.162 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Er(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 235.289 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Er 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Er(OH)4- -4.0000 H+ + 1.0000 Er+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 32.5803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Er(OH)4- 1.0000 Er+++ +* 4.0000 OH- +* ref-state data: +* logK = -23.400 [source: 95spa/bru ] +* delG0f = -342.203 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Er(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 357.203 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Er 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Er(PO4)2--- -2.0000 H+ + 1.0000 Er+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.2437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Er(PO4)2--- 1.0000 Er+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -21.400 [source: 95spa/bru ] +* delG0f = -676.095 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Er(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 359.387 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Er 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Er(SO4)2- 1.0000 Er+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Er(SO4)2- 1.0000 Er+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -5.000 [source: 95spa/bru ] +* delG0f = -522.581 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 226.305 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 1.0000 Er 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 ErCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Er+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7857 2.1184 2.3573 2.4733 + 2.4924 2.4273 2.3047 2.1410 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -251.770 kcal/mol [reported] +* delH0f = -288.520 kcal/mol [reported] +* S0PrTr = -38.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 227.269 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Er 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 ErCO3+ -1.0000 H+ + 1.0000 Er+++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.0597 2.1858 2.3721 2.5784 + 2.7958 2.9369 2.9560 2.7579 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -297.200 kcal/mol [reported] +* delH0f = -312.600 kcal/mol [reported] +* S0PrTr = -51.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 202.713 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Er +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErCl++ 1.0000 Cl- + 1.0000 Er+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1703 -0.3086 -0.6190 -1.0479 + -1.6485 -2.3121 -3.0609 -3.9611 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -191.700 kcal/mol [reported] +* delH0f = -205.400 kcal/mol [reported] +* S0PrTr = -33.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 238.165 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Er +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErCl2+ 1.0000 Er+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.1963 0.0425 -0.3558 -0.9375 + -1.7893 -2.7749 -3.9424 -5.4270 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -222.600 kcal/mol [reported] +* delH0f = -244.700 kcal/mol [reported] +* S0PrTr = -19.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 273.618 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Er +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErCl3(aq) 1.0000 Er+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4617 0.4669 0.2623 -0.1431 + -0.8500 -1.7872 -3.0311 -4.7850 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -253.400 kcal/mol [reported] +* delH0f = -287.100 kcal/mol [reported] +* S0PrTr = -15.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 309.071 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Er +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErCl4- 1.0000 Er+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5118 0.8913 1.2099 1.3671 + 1.3083 0.9697 0.2886 -0.9290 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -284.200 kcal/mol [reported] +* delH0f = -333.200 kcal/mol [reported] +* S0PrTr = -24.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 186.258 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Er 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErF++ 1.0000 Er+++ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.4150 -4.7352 -5.2591 -5.8829 + -6.6770 -7.5008 -8.3927 -9.4270 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -233.700 kcal/mol [reported] +* delH0f = -242.900 kcal/mol [reported] +* S0PrTr = -20.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 205.257 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Er 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErF2+ 1.0000 Er+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.1885 -8.2976 -8.6574 -9.2053 + -10.0257 -10.9949 -12.1667 -13.6782 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -305.900 kcal/mol [reported] +* delH0f = -325.700 kcal/mol [reported] +* S0PrTr = -16.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 224.255 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Er 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErF3(aq) 1.0000 Er+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.2067 -10.9071 -10.7983 -10.9243 + -11.3630 -12.1040 -13.2172 -14.9001 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -376.800 kcal/mol [reported] +* delH0f = -411.900 kcal/mol [reported] +* S0PrTr = -27.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 243.254 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Er 4.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErF4- 1.0000 Er+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -14.1116 -13.0768 -12.0458 -11.2511 + -10.6900 -10.5535 -10.8802 -11.8654 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -447.100 kcal/mol [reported] +* delH0f = -503.500 kcal/mol [reported] +* S0PrTr = -59.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 264.247 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 Er 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 ErH2PO4++ 1.0000 Er+++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.9082 -9.4484 -9.2345 -9.3277 + -9.7594 -10.4537 -11.4055 -12.7140 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -433.100 kcal/mol [reported] +* delH0f = -482.200 kcal/mol [reported] +* S0PrTr = -39.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 228.277 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 Er 1.0000 H + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErHCO3++ 1.0000 Er+++ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.7750 -1.7724 -1.9624 -2.3086 + -2.8496 -3.4806 -4.2113 -5.0972 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -302.600 kcal/mol [reported] +* delH0f = -332.200 kcal/mol [reported] +* S0PrTr = -22.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 263.239 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Er 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErHPO4+ 1.0000 Er+++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 ErHPO4+ 1.0000 Er+++ +* 1.0000 HPO4-- +* ref-state data: +* logK = -5.900 [source: 95spa/bru ] +* delG0f = -428.259 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 229.265 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Er 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErNO3++ 1.0000 Er+++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.7617 -0.1415 0.3944 0.7292 + 0.8849 0.8342 0.6066 0.1698 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -186.600 kcal/mol [reported] +* delH0f = -226.000 kcal/mol [reported] +* S0PrTr = -49.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 183.259 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Er 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 ErO+ -2.0000 H+ + 1.0000 Er+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.3174 15.9705 13.3786 11.1066 + 8.9554 7.3049 5.9738 4.8421 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -194.800 kcal/mol [reported] +* delH0f = -211.600 kcal/mol [reported] +* S0PrTr = 0.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 199.259 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Er 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 ErO2- -4.0000 H+ + 1.0000 Er+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 36.6404 32.6008 28.1581 24.2928 + 20.6894 18.0096 15.9683 14.4176 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -228.800 kcal/mol [reported] +* delH0f = -241.500 kcal/mol [reported] +* S0PrTr = 24.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.267 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Er 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 ErO2H(aq) -3.0000 H+ + 1.0000 Er+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 27.8346 24.3178 20.5196 17.2767 + 14.3056 12.1149 10.4188 9.0249 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -240.100 kcal/mol [reported] +* delH0f = -254.300 kcal/mol [reported] +* S0PrTr = 34.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 184.267 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Er 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 ErOH++ -1.0000 H+ + 1.0000 Er+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.0126 7.7609 6.3328 5.0432 + 3.7841 2.7873 1.9614 1.2481 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -206.000 kcal/mol [reported] +* delH0f = -219.000 kcal/mol [reported] +* S0PrTr = -14.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 262.231 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Er 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 ErPO4(aq) -1.0000 H+ + 1.0000 Er+++ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.3782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 ErPO4(aq) 1.0000 Er+++ +* 1.0000 PO4--- +* ref-state data: +* logK = -12.700 [source: 95spa/bru ] +* delG0f = -420.726 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ErSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 263.324 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Er 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 ErSO4+ 1.0000 Er+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.2865 -3.5697 -3.9933 -4.4728 + -5.0864 -5.7684 -6.6015 -7.7417 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -342.700 kcal/mol [reported] +* delH0f = -381.048 kcal/mol [reported] +* S0PrTr = -21.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ethylacetate(aq) CH3COOCH2CH3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 88.106 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 C 8.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ethylacetate(aq) 1.0000 Acetic_acid(aq) + 1.0000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.5431 -2.9247 -2.1960 -1.5188 + -0.8432 -0.3001 0.1542 0.5633 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho ] +* delG0f = -79.300 kcal/mol [reported] +* delH0f = -116.840 kcal/mol [reported] +* S0PrTr = 53.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ethylbenzene(aq) C6H5C2H5 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1990 +* mol.wt. = 106.167 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 8.0000 C 10.0000 H +**** + 4 species in aqueous dissociation reaction: + -3.0000 Ethylbenzene(aq) -1.5000 O2(g) + 3.0000 H2O 4.0000 Benzene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 112.1522 102.1688 90.7661 80.4377 + 70.3726 62.5166 56.2115 51.0076 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 32.440 kcal/mol [reported] +* delH0f = -2.500 kcal/mol [reported] +* S0PrTr = 49.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Eu(Ala)+ Eu(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 240.051 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 1.0000 Eu 6.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Eu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.2003 9.2139 7.8619 6.4523 + 4.8889 3.5012 2.2410 1.0671 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -205.330 kcal/mol [reported] +* delH0f = -242.060 kcal/mol [reported] +* S0PrTr = 49.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Ala)2(aq) Eu(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 328.137 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 1.0000 Eu 12.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Ala)2(aq) -2.0000 H+ + 1.0000 Eu++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.6548 18.7503 16.0461 13.1627 + 9.9242 7.0463 4.4689 2.1532 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -281.120 kcal/mol [reported] +* delH0f = -358.510 kcal/mol [reported] +* S0PrTr = 98.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(But)+ Eu(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 239.063 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Eu 7.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Eu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5401 4.5380 4.3097 3.9346 + 3.4070 2.8563 2.2923 1.7132 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -214.119 kcal/mol [reported] +* delH0f = -251.804 kcal/mol [reported] +* S0PrTr = 38.239 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(But)++ Eu(CH3(CH2)2CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 239.063 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 4.0000 C 1.0000 Eu 7.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(But)++ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Eu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.6802 2.0480 2.2627 2.3091 + 2.2158 2.0271 1.7783 1.4951 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -225.716 kcal/mol [reported] +* delH0f = -276.036 kcal/mol [reported] +* S0PrTr = -19.856 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(But)2(aq) Eu(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 326.162 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 1.0000 Eu 14.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(But)2(aq) -2.0000 H+ + 1.0000 Eu++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.4845 9.5254 8.9976 8.0773 + 6.7601 5.3923 4.0288 2.6978 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -298.525 kcal/mol [reported] +* delH0f = -377.392 kcal/mol [reported] +* S0PrTr = 77.206 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(But)2+ Eu(CH3(CH2)2CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 326.162 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 8.0000 C 1.0000 Eu 14.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(But)2+ -2.0000 H+ + 1.0000 Eu+++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.2192 4.8760 5.1786 5.1230 + 4.7563 4.2080 3.5477 2.8226 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -313.068 kcal/mol [reported] +* delH0f = -405.964 kcal/mol [reported] +* S0PrTr = 14.439 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 270.054 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Eu 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(CH3COO)2+ -2.0000 H+ + 1.0000 Eu+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.1168 4.6912 5.1050 5.3144 + 5.3671 5.2785 5.0903 4.8297 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -320.420 kcal/mol [reported] +* delH0f = -383.670 kcal/mol [reported] +* S0PrTr = -12.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 329.099 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Eu 9.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(CH3COO)3(aq) -3.0000 H+ + 1.0000 Eu+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.0587 7.9824 8.7150 9.1677 + 9.4214 9.4583 9.3386 9.1006 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -410.690 kcal/mol [reported] +* delH0f = -504.320 kcal/mol [reported] +* S0PrTr = 0.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 16-jun-1986 +* mol.wt. = 271.983 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 1.0000 Eu 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(CO3)2- -2.0000 H+ + 1.0000 Eu+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.3993 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87rar 2 ] +* delG0f = -1700.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(CO3)3--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 14-dec-1988 +* mol.wt. = 331.993 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 3.0000 C 1.0000 Eu 9.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(CO3)3--- -3.0000 H+ + 1.0000 Eu+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 16.8155 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87rar 2 ] +* delG0f = -2239.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(For)+ EuCHO2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 196.983 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Eu 1.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(For)+ -1.0000 H+ + 1.0000 Eu++ 1.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3648 2.3530 2.2646 2.1370 + 1.9699 1.8010 1.6294 1.4592 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -214.872 kcal/mol [reported] +* delH0f = -227.054 kcal/mol [reported] +* S0PrTr = 28.139 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(For)++ EuCHO2++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 196.983 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 Eu 1.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(For)++ -1.0000 H+ + 1.0000 Eu+++ 1.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.7059 0.9632 1.2023 1.3907 + 1.5537 1.6643 1.7383 1.7973 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -224.968 kcal/mol [reported] +* delH0f = -249.786 kcal/mol [reported] +* S0PrTr = -29.956 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(For)2(aq) Eu(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 242.000 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 1.0000 Eu 2.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(For)2(aq) -2.0000 H+ + 1.0000 Eu++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7266 4.7961 4.7134 4.5357 + 4.2789 4.0167 3.7633 3.5427 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -300.521 kcal/mol [reported] +* delH0f = -329.314 kcal/mol [reported] +* S0PrTr = 53.889 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(For)2+ Eu(CHO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 242.000 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Eu 2.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(For)2+ -2.0000 H+ + 1.0000 Eu+++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.2545 2.7158 3.2064 3.6603 + 4.1304 4.5214 4.8514 5.1555 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -311.559 kcal/mol [reported] +* delH0f = -354.544 kcal/mol [reported] +* S0PrTr = -9.431 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Gly)+ Eu(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 226.024 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 1.0000 Eu 4.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Gly)+ -1.0000 H+ + 1.0000 Eu++ 1.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.0454 8.1283 6.9039 5.6442 + 4.2564 3.0274 1.9097 0.8628 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -206.629 kcal/mol [reported] +* delH0f = -234.136 kcal/mol [reported] +* S0PrTr = 47.919 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Gly)2(aq) Eu(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 300.084 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 1.0000 Eu 8.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Gly)2(aq) -2.0000 H+ + 1.0000 Eu++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.2734 16.5066 14.0969 11.5848 + 8.8042 6.3566 4.1761 2.2201 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -283.817 kcal/mol [reported] +* delH0f = -342.929 kcal/mol [reported] +* S0PrTr = 94.554 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Glyc)+ Eu(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 227.009 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Eu 3.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Glyc)+ -1.0000 H+ + 1.0000 Eu++ 1.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.5368 2.5333 2.3850 2.1459 + 1.8128 1.4662 1.1117 0.7533 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -252.044 kcal/mol [reported] +* delH0f = -279.938 kcal/mol [reported] +* S0PrTr = 32.639 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Glyc)2(aq) Eu(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 302.053 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Eu 6.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Glyc)2(aq) -2.0000 H+ + 1.0000 Eu++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.7335 5.7570 5.4355 4.8849 + 4.1076 3.3095 2.5236 1.7786 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -374.046 kcal/mol [reported] +* delH0f = -433.849 kcal/mol [reported] +* S0PrTr = 64.278 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(HPO4)2- + sp.type = aqueous +* EQ3/6 = com + revised = 13-sep-1996 +* mol.wt. = 343.924 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 Eu 2.0000 H 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Eu(HPO4)2- 1.0000 Eu+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Eu(HPO4)2- 1.0000 Eu+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -9.600 [source: 95spa/bru ] +* delG0f = -671.017 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Lac)+ Eu(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 241.036 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Eu 5.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Lac)+ -1.0000 H+ + 1.0000 Eu++ 1.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9356 2.9328 2.7477 2.4476 + 2.0284 1.5915 1.1432 0.6823 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -252.899 kcal/mol [reported] +* delH0f = -288.803 kcal/mol [reported] +* S0PrTr = 38.339 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Lac)2(aq) Eu(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 330.107 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Eu 10.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Lac)2(aq) -2.0000 H+ + 1.0000 Eu++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.0167 6.0656 5.6649 4.9577 + 3.9465 2.8994 1.8599 0.8561 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -376.425 kcal/mol [reported] +* delH0f = -451.723 kcal/mol [reported] +* S0PrTr = 77.437 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(OH)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-apr-1989 +* mol.wt. = 185.980 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Eu 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(OH)2+ -2.0000 H+ + 1.0000 Eu+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.8609 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87rar 2 ] +* delG0f = -964.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(OH)2CO3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-apr-1989 +* mol.wt. = 245.989 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Eu 2.0000 H + 5.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Eu(OH)2CO3- -3.0000 H+ + 1.0000 Eu+++ 1.0000 HCO3- + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.8462 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87rar 2 ] +* delG0f = -1533.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(OH)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-apr-1989 +* mol.wt. = 202.987 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Eu 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(OH)3(aq) -3.0000 H+ + 1.0000 Eu+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 24.1253 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87rar 2 ] +* delG0f = -1148.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-apr-1989 +* mol.wt. = 219.994 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Eu 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(OH)4- -4.0000 H+ + 1.0000 Eu+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 36.5958 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87rar 2 ] +* delG0f = -1314.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(PO4)2--- + sp.type = aqueous +* EQ3/6 = com + revised = 13-sep-1996 +* mol.wt. = 341.908 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Eu 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(PO4)2--- -2.0000 H+ + 1.0000 Eu+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.9837 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Eu(PO4)2--- 1.0000 Eu+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -20.660 [source: 95spa/bru ] +* delG0f = -652.485 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Pent)+ Eu(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 253.090 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 1.0000 Eu 9.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Pent)+ -1.0000 H+ + 1.0000 Eu++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.8426 4.8569 4.5534 4.0320 + 3.2833 2.4930 1.6806 0.8430 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -211.714 kcal/mol [reported] +* delH0f = -257.888 kcal/mol [reported] +* S0PrTr = 44.739 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Pent)++ Eu(CH3(CH2)3CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 253.090 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 5.0000 C 1.0000 Eu 9.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Pent)++ -1.0000 H+ + 1.0000 Eu+++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.6667 2.0773 2.2473 2.1753 + 1.8881 1.4822 1.0050 0.4863 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -223.706 kcal/mol [reported] +* delH0f = -282.516 kcal/mol [reported] +* S0PrTr = -13.356 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Pent)2+ Eu(CH3(CH2)3CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 354.216 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 10.0000 C 1.0000 Eu 18.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Pent)2+ -2.0000 H+ + 1.0000 Eu+++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.2257 4.9441 5.0730 4.6530 + 3.7202 2.5513 1.2456 -0.1442 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -309.035 kcal/mol [reported] +* delH0f = -418.206 kcal/mol [reported] +* S0PrTr = 29.802 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Prop)+ Eu(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 225.036 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Eu 5.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Prop)+ -1.0000 H+ + 1.0000 Eu++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3432 4.3262 4.0961 3.7341 + 3.2359 2.7221 2.1987 1.6602 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -216.648 kcal/mol [reported] +* delH0f = -246.872 kcal/mol [reported] +* S0PrTr = 32.939 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Prop)++ Eu(CH3CH2CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 225.036 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 3.0000 C 1.0000 Eu 5.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Prop)++ -1.0000 H+ + 1.0000 Eu+++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7017 2.0363 2.2282 2.2686 + 2.1857 2.0188 1.7972 1.5385 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -227.972 kcal/mol [reported] +* delH0f = -270.831 kcal/mol [reported] +* S0PrTr = -25.156 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Prop)2(aq) Eu(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 298.108 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Eu 10.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Prop)2(aq) -2.0000 H+ + 1.0000 Eu++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.3852 9.3927 8.8797 8.0219 + 6.8168 5.5772 4.3434 3.1289 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -303.186 kcal/mol [reported] +* delH0f = -367.621 kcal/mol [reported] +* S0PrTr = 64.970 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(Prop)2+ Eu(CH3CH2CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 298.108 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 6.0000 C 1.0000 Eu 10.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(Prop)2+ -2.0000 H+ + 1.0000 Eu+++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.2445 4.8628 5.1743 5.1768 + 4.9210 4.5053 3.9866 3.3987 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -317.566 kcal/mol [reported] +* delH0f = -396.115 kcal/mol [reported] +* S0PrTr = 1.913 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 16-jun-1986 +* mol.wt. = 344.092 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Eu 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Eu(SO4)2- 1.0000 Eu+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.1512 -5.4693 -6.0123 -6.6017 + -7.3479 -8.1691 -9.1910 -10.7360 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 85rar 2 ] +* delG0f = -2094.600 kj/mol [reported] +* delG0f = -2094.600 kj/mol [calculated] +* delH0f = -2398.800 kj/mol [reported] +* S0PrTr = 6.900 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Eu2(OH)2++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-apr-1989 +* mol.wt. = 337.945 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 2.0000 Eu 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu2(OH)2++++ -2.0000 H+ + 2.0000 Eu+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.9182 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87rar 2 ] +* delG0f = -1583.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuBr++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 16-jun-1986 +* mol.wt. = 231.869 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Br 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuBr++ 1.0000 Br- + 1.0000 Eu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.5572 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 2 ] +* delG0f = -681.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuBr2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 16-jun-1986 +* mol.wt. = 311.773 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Br 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuBr2+ 1.0000 Eu+++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.2145 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 2 ] +* delG0f = -783.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuBrO3++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 16-feb-1995 +* mol.wt. = 279.867 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Br 1.0000 Eu 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuBrO3++ 1.0000 BrO3- + 1.0000 Eu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.5823 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 2 ] +* delG0f = -582.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 211.010 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 1.0000 Eu 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Eu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.6565 1.9571 2.1658 2.2600 + 2.2634 2.1904 2.0646 1.9011 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -229.390 kcal/mol [reported] +* delH0f = -264.280 kcal/mol [reported] +* S0PrTr = -31.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 16-jun-1986 +* mol.wt. = 211.974 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Eu 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuCO3+ -1.0000 H+ + 1.0000 Eu+++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3237 2.4057 2.5414 2.7013 + 2.8731 2.9783 2.9693 2.7524 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -274.300 kcal/mol [reported] +* delH0f = -287.900 kcal/mol [reported] +* S0PrTr = -45.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 187.418 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuCl+ 1.0000 Cl- + 1.0000 Eu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.3193 -0.3819 -0.6170 -0.9876 + -1.5410 -2.1761 -2.9096 -3.8090 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -161.000 kcal/mol [reported] +* delH0f = -164.000 kcal/mol [reported] +* S0PrTr = 19.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 16-jun-1986 +* mol.wt. = 187.418 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuCl++ 1.0000 Cl- + 1.0000 Eu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1475 -0.3086 -0.6385 -1.0795 + -1.6857 -2.3486 -3.0927 -3.9860 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -169.100 kcal/mol [reported] +* delH0f = -181.300 kcal/mol [reported] +* S0PrTr = -26.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuCl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 222.870 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuCl2(aq) 1.0000 Eu++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.3270 -1.2769 -1.5466 -2.1032 + -3.0201 -4.1248 -5.4349 -7.0733 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -193.600 kcal/mol [reported] +* delH0f = -204.600 kcal/mol [reported] +* S0PrTr = 35.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 16-jun-1986 +* mol.wt. = 222.870 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuCl2+ 1.0000 Eu+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2559 0.0425 -0.4064 -1.0184 + -1.8841 -2.8677 -4.0239 -5.4912 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -200.000 kcal/mol [reported] +* delH0f = -220.100 kcal/mol [reported] +* S0PrTr = -11.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 258.323 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuCl3(aq) 1.0000 Eu+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5761 0.4669 0.1648 -0.2989 + -1.0305 -1.9585 -3.1715 -4.8808 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -230.800 kcal/mol [reported] +* delH0f = -261.800 kcal/mol [reported] +* S0PrTr = -5.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuCl3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 258.323 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuCl3- 1.0000 Eu++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.2912 -2.0253 -2.2119 -2.8422 + -3.9919 -5.4209 -7.1142 -9.1851 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -226.000 kcal/mol [reported] +* delH0f = -246.800 kcal/mol [reported] +* S0PrTr = 44.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 293.776 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuCl4- 1.0000 Eu+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.7131 0.8913 1.0333 1.0774 + 0.9557 0.6059 -0.0554 -1.2326 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -261.600 kcal/mol [reported] +* delH0f = -306.800 kcal/mol [reported] +* S0PrTr = -10.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuCl4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 293.776 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuCl4-- 1.0000 Eu++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.4517 -2.8470 -2.8099 -3.3843 + -4.6307 -6.2600 -8.2079 -10.5551 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -258.500 kcal/mol [reported] +* delH0f = -290.600 kcal/mol [reported] +* S0PrTr = 48.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuF+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 170.963 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Eu 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuF+ 1.0000 Eu++ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.5447 1.3487 0.9560 0.4437 + -0.2436 -0.9783 -1.7874 -2.7428 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -194.600 kcal/mol [reported] +* delH0f = -202.200 kcal/mol [reported] +* S0PrTr = 1.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 16-jun-1986 +* mol.wt. = 170.963 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Eu 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuF++ 1.0000 Eu+++ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.1302 -4.4420 -4.9497 -5.5526 + -6.3195 -7.1155 -7.9797 -8.9874 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -210.700 kcal/mol [reported] +* delH0f = -219.200 kcal/mol [reported] +* S0PrTr = -17.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuF2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 189.962 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Eu 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuF2(aq) 1.0000 Eu++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.1695 2.0378 1.5465 0.7864 + -0.3318 -1.6026 -3.0631 -4.8481 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -261.000 kcal/mol [reported] +* delH0f = -282.200 kcal/mol [reported] +* S0PrTr = -4.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 16-jun-1986 +* mol.wt. = 189.962 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Eu 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuF2+ 1.0000 Eu+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.5788 -7.7112 -8.0798 -8.6197 + -9.4151 -10.3500 -11.4822 -12.9515 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -282.500 kcal/mol [reported] +* delH0f = -301.700 kcal/mol [reported] +* S0PrTr = -12.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 208.960 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Eu 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuF3(aq) 1.0000 Eu+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.4061 -10.1741 -10.1090 -10.2441 + -10.6590 -11.3527 -12.4041 -14.0169 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -353.200 kcal/mol [reported] +* delH0f = -387.300 kcal/mol [reported] +* S0PrTr = -23.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuF3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 208.960 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Eu 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuF3- 1.0000 Eu++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3402 2.5069 2.1822 1.4232 + 0.1563 -1.3513 -3.0924 -5.1776 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -327.700 kcal/mol [reported] +* delH0f = -365.700 kcal/mol [reported] +* S0PrTr = -20.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 227.959 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Eu 4.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuF4- 1.0000 Eu+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.0042 -12.1239 -11.2157 -10.4847 + -9.9364 -9.7687 -10.0365 -10.9401 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -423.200 kcal/mol [reported] +* delH0f = -477.800 kcal/mol [reported] +* S0PrTr = -51.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuF4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 227.959 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 1.0000 Eu 4.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuF4-- 1.0000 Eu++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9250 2.8294 3.1710 2.8663 + 1.8957 0.5035 -1.2310 -3.3825 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -394.600 kcal/mol [reported] +* delH0f = -455.700 kcal/mol [reported] +* S0PrTr = -58.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 248.952 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 Eu 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuH2PO4++ 1.0000 Eu+++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.8594 -9.4484 -9.2840 -9.4165 + -9.8812 -10.5971 -11.5631 -12.8807 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -410.500 kcal/mol [reported] +* delH0f = -457.600 kcal/mol [reported] +* S0PrTr = -31.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 212.982 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 Eu 1.0000 H + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuHCO3++ 1.0000 Eu+++ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.5702 -1.6258 -1.8760 -2.2715 + -2.8551 -3.5154 -4.2667 -5.1680 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -279.800 kcal/mol [reported] +* delH0f = -307.500 kcal/mol [reported] +* S0PrTr = -15.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuHPO4+ + sp.type = aqueous +* EQ3/6 = com + revised = 13-sep-1996 +* mol.wt. = 247.944 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Eu 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuHPO4+ 1.0000 Eu+++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 EuHPO4+ 1.0000 Eu+++ +* 1.0000 HPO4-- +* ref-state data: +* logK = -5.700 [source: 95spa/bru ] +* delG0f = -405.386 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuIO3++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 16-feb-1995 +* mol.wt. = 326.868 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Eu 1.0000 I 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuIO3++ 1.0000 Eu+++ + 1.0000 IO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.0256 -2.1560 -2.4254 -2.7566 + -3.1812 -3.6576 -4.2315 -4.9907 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 85rar 2 ] +* delG0f = -714.800 kj/mol [reported] +* delG0f = -714.800 kj/mol [calculated] +* delH0f = -814.900 kj/mol [reported] +* S0PrTr = -22.900 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 16-jun-1986 +* mol.wt. = 213.970 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Eu 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuNO3++ 1.0000 Eu+++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.4650 -0.8745 -0.3662 -0.0510 + 0.0908 0.0324 -0.1989 -0.6360 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -165.000 kcal/mol [reported] +* delH0f = -201.800 kcal/mol [reported] +* S0PrTr = -39.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 167.964 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Eu 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuO+ -2.0000 H+ + 1.0000 Eu+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.7591 16.3370 13.6720 11.3452 + 9.1520 7.4780 6.1346 4.9957 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -171.700 kcal/mol [reported] +* delH0f = -186.500 kcal/mol [reported] +* S0PrTr = 7.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 183.964 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Eu 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuO2- -4.0000 H+ + 1.0000 Eu+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 38.7906 34.5066 29.8162 25.7541 + 21.9871 19.2021 17.0925 15.4933 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -203.600 kcal/mol [reported] +* delH0f = -214.100 kcal/mol [reported] +* S0PrTr = 32.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 184.972 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Eu 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuO2H(aq) -3.0000 H+ + 1.0000 Eu+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 29.0934 25.4173 21.4651 18.1053 + 15.0404 12.7884 11.0429 9.5843 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -216.000 kcal/mol [reported] +* delH0f = -228.200 kcal/mol [reported] +* S0PrTr = 42.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuOH(CO3)2-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 14-dec-1988 +* mol.wt. = 288.991 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 2.0000 C 1.0000 Eu 1.0000 H + 7.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 EuOH(CO3)2-- -3.0000 H+ + 1.0000 Eu+++ 1.0000 H2O + 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.1760 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87rar 2 ] +* delG0f = -1898.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 04-apr-1989 +* mol.wt. = 168.972 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Eu 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuOH++ -1.0000 H+ + 1.0000 Eu+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.2037 7.9075 6.4403 5.1255 + 3.8527 2.8539 2.0331 1.3281 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -183.200 kcal/mol [reported] +* delH0f = -194.373 kcal/mol [reported] +* S0PrTr = -8.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuOHCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-apr-1989 +* mol.wt. = 228.982 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 C 1.0000 Eu 1.0000 H + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 EuOHCO3(aq) -2.0000 H+ + 1.0000 Eu+++ 1.0000 H2O + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.4941 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87rar 2 ] +* delG0f = -1350.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuPO4(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 13-sep-1996 +* mol.wt. = 246.936 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Eu 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuPO4(aq) -1.0000 H+ + 1.0000 Eu+++ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.1218 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 EuPO4(aq) 1.0000 Eu+++ +* 1.0000 PO4--- +* ref-state data: +* logK = -12.200 [source: 95spa/bru ] +* delG0f = -397.444 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +EuSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 16-jun-1986 +* mol.wt. = 248.029 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Eu 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuSO4+ 1.0000 Eu+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.3565 -3.6430 -4.0703 -4.5533 + -5.1708 -5.8567 -6.6943 -7.8406 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -320.200 kcal/mol [reported] +* delH0f = -347.200 kcal/mol [reported] +* S0PrTr = -15.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Fe(Ala)+ Fe(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 143.933 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 1.0000 Fe 6.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Fe++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.9211 5.4374 4.7037 3.8959 + 2.9643 2.1110 1.3190 0.5812 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -103.252 kcal/mol [reported] +* delH0f = -145.225 kcal/mol [reported] +* S0PrTr = 18.058 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(Ala)2(aq) Fe(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 232.019 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 1.0000 Fe 12.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Ala)2(aq) -2.0000 H+ + 1.0000 Fe++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.0548 12.0822 10.5581 8.8492 + 6.8620 5.0446 3.3764 1.8496 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -182.987 kcal/mol [reported] +* delH0f = -268.535 kcal/mol [reported] +* S0PrTr = 57.246 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(But)+ Fe(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 142.945 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Fe 7.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Fe++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9229 3.2003 3.3339 3.3262 + 3.1998 3.0011 2.7554 2.4813 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -108.714 kcal/mol [reported] +* delH0f = -151.642 kcal/mol [reported] +* S0PrTr = 6.608 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(But)2(aq) Fe(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 230.044 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 1.0000 Fe 14.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(But)2(aq) -2.0000 H+ + 1.0000 Fe++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.4032 6.9980 7.2164 7.0741 + 6.6180 6.0030 5.2999 4.5524 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -194.743 kcal/mol [reported] +* delH0f = -281.765 kcal/mol [reported] +* S0PrTr = 35.812 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 04-feb-1991 +* mol.wt. = 173.936 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Fe 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(CH3COO)2(aq) -2.0000 H+ + 1.0000 Fe++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.5803 7.0295 7.2885 7.3471 + 7.2430 7.0248 6.7281 6.3726 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -201.800 kcal/mol [reported] +* delH0f = -259.100 kcal/mol [reported] +* S0PrTr = 11.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(For)+ FeCHO2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 100.865 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Fe 1.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(For)+ -1.0000 H+ + 1.0000 Fe++ 1.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7413 1.9256 2.1035 2.2560 + 2.4042 2.5192 2.6091 2.6904 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -108.225 kcal/mol [reported] +* delH0f = -125.651 kcal/mol [reported] +* S0PrTr = -3.492 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(For)2(aq) Fe(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 145.882 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 1.0000 Fe 2.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(For)2(aq) -2.0000 H+ + 1.0000 Fe++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.0687 4.4889 4.9191 5.3065 + 5.7012 6.0265 6.2998 6.5523 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -193.710 kcal/mol [reported] +* delH0f = -230.658 kcal/mol [reported] +* S0PrTr = 12.495 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(Gly)+ Fe(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 129.906 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 1.0000 Fe 4.0000 H + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Gly)+ -1.0000 H+ + 1.0000 Fe++ 1.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.0511 5.4609 4.6528 3.8101 + 2.8713 2.0308 1.2601 0.5441 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -103.038 kcal/mol [reported] +* delH0f = -134.682 kcal/mol [reported] +* S0PrTr = 20.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(Gly)2(aq) Fe(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 203.966 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 1.0000 Fe 8.0000 H + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Gly)2(aq) -2.0000 H+ + 1.0000 Fe++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.1499 12.0191 10.4499 8.8021 + 6.9674 5.3396 3.8736 2.5457 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -182.709 kcal/mol [reported] +* delH0f = -248.527 kcal/mol [reported] +* S0PrTr = 58.018 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(Glyc)+ Fe(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 130.891 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Fe 3.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Glyc)+ -1.0000 H+ + 1.0000 Fe++ 1.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.4229 1.6566 1.8217 1.9059 + 1.9314 1.9045 1.8438 1.7701 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -146.010 kcal/mol [reported] +* delH0f = -179.149 kcal/mol [reported] +* S0PrTr = 1.008 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(Glyc)2(aq) Fe(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 205.935 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 1.0000 Fe 6.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Glyc)2(aq) -2.0000 H+ + 1.0000 Fe++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2963 3.8197 4.1823 4.3532 + 4.3831 4.2981 4.1456 3.9692 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -269.459 kcal/mol [reported] +* delH0f = -337.416 kcal/mol [reported] +* S0PrTr = 22.883 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(Lac)+ Fe(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 144.918 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Fe 5.0000 H + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Lac)+ -1.0000 H+ + 1.0000 Fe++ 1.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.4824 1.7453 1.9064 1.9593 + 1.9271 1.8312 1.6923 1.5291 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -147.289 kcal/mol [reported] +* delH0f = -188.437 kcal/mol [reported] +* S0PrTr = 6.708 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(Lac)2(aq) Fe(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 233.989 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Fe 10.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Lac)2(aq) -2.0000 H+ + 1.0000 Fe++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.4162 3.9788 4.2779 4.3065 + 4.1148 3.7878 3.3822 2.9399 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -272.042 kcal/mol [reported] +* delH0f = -355.495 kcal/mol [reported] +* S0PrTr = 36.043 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(OH)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-apr-1991 +* mol.wt. = 89.862 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Fe 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(OH)2(aq) -2.0000 H+ + 1.0000 Fe++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 20.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Fe(OH)2(aq) -2.0000 H2O +* -1.0000 Fe++ 2.0000 H+ +* ref-state data: +* logK = -20.600 [source: 76bae/mes ] +* delG0f = -107.142 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Fe(OH)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-dec-1994 +* mol.wt. = 89.862 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Fe 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(OH)2+ -2.0000 H+ + 1.0000 Fe+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.6700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Fe(OH)2+ -2.0000 H+ +* 1.0000 Fe+++ 2.0000 H2O +* ref-state data: +* logK = 5.670 [source: 76bae/mes ] +* delG0f = -109.760 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Fe(OH)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 08-dec-1994 +* mol.wt. = 106.869 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Fe 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(OH)3(aq) -3.0000 H+ + 1.0000 Fe+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 12.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Fe(OH)3(aq) -3.0000 H2O +* -1.0000 Fe+++ 3.0000 H+ +* ref-state data: +* logK = -12.000 [source: 76bae/mes ] +* delG0f = -157.812 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Fe(OH)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 08-dec-1994 +* mol.wt. = 106.869 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Fe 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(OH)3- -3.0000 H+ + 1.0000 Fe++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 31.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Fe(OH)3- -3.0000 H2O +* -1.0000 Fe++ 3.0000 H+ +* ref-state data: +* logK = -31.000 [source: 76bae/mes ] +* delG0f = -149.642 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Fe(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 123.876 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Fe 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(OH)4- -4.0000 H+ + 1.0000 Fe+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 21.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Fe(OH)4- -4.0000 H2O +* -1.0000 Fe+++ 4.0000 H+ +* ref-state data: +* logK = -21.600 [source: 76bae/mes ] +* delG0f = -201.403 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Fe(OH)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 08-dec-1994 +* mol.wt. = 123.876 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 Fe 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(OH)4-- -4.0000 H+ + 1.0000 Fe++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 46.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Fe(OH)4-- -4.0000 H2O +* -1.0000 Fe++ 4.0000 H+ +* ref-state data: +* logK = -46.000 [source: 76bae/mes ] +* delG0f = -185.866 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Fe(Pent)+ Fe(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 156.972 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 1.0000 Fe 9.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Pent)+ -1.0000 H+ + 1.0000 Fe++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9646 3.2802 3.3637 3.2327 + 2.9078 2.4878 2.0097 1.4946 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -106.635 kcal/mol [reported] +* delH0f = -158.054 kcal/mol [reported] +* S0PrTr = 13.108 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(Pent)2(aq) Fe(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 258.098 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 1.0000 Fe 18.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Pent)2(aq) -2.0000 H+ + 1.0000 Fe++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.5014 7.1571 7.2008 6.6944 + 5.6762 4.4512 3.1226 1.7448 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -190.586 kcal/mol [reported] +* delH0f = -293.990 kcal/mol [reported] +* S0PrTr = 50.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(Prop)+ Fe(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 128.918 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 1.0000 Fe 5.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Prop)+ -1.0000 H+ + 1.0000 Fe++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.0540 3.2890 3.3892 3.3659 + 3.2405 3.0562 2.8321 2.5795 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -110.833 kcal/mol [reported] +* delH0f = -146.301 kcal/mol [reported] +* S0PrTr = 1.308 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(Prop)2(aq) Fe(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 201.990 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Fe 10.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(Prop)2(aq) -2.0000 H+ + 1.0000 Fe++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.6207 7.1556 7.3582 7.2506 + 6.8793 6.3709 5.7799 5.1344 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -199.008 kcal/mol [reported] +* delH0f = -271.598 kcal/mol [reported] +* S0PrTr = 23.576 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Fe(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jun-1984 +* mol.wt. = 247.974 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Fe 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Fe(SO4)2- 1.0000 Fe+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.2137 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1524.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Fe2(OH)2++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-dec-1994 +* mol.wt. = 145.709 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 2.0000 Fe 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe2(OH)2++++ -2.0000 H+ + 2.0000 Fe+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.9500 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Fe2(OH)2++++ -2.0000 Fe+++ +* -2.0000 H2O 2.0000 H+ +* ref-state data: +* logK = -2.950 [source: 76bae/mes ] +* delG0f = -117.591 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Fe3(OH)4(5+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 235.570 g/mol +* DHazero = 6.0 + charge = 5.0 +**** + 3 element(s): + 3.0000 Fe 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe3(OH)4(5+) -4.0000 H+ + 3.0000 Fe+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Fe3(OH)4(5+) -4.0000 H2O +* -3.0000 Fe+++ 4.0000 H+ +* ref-state data: +* logK = -6.300 [source: 76bae/mes ] +* delG0f = -230.516 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 04-feb-1991 +* mol.wt. = 114.892 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Fe 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 FeCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Fe++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.3529 3.4671 3.4857 3.4274 + 3.3014 3.1422 2.9579 2.7540 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -111.900 kcal/mol [reported] +* delH0f = -139.060 kcal/mol [reported] +* S0PrTr = -1.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +FeCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 115.856 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 1.0000 Fe 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 FeCO3(aq) -1.0000 H+ + 1.0000 Fe++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.5988 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeCO3(aq) -1.0000 CO3-- +* -1.0000 Fe++ +* ref-state data: +* logK = 4.730 [source: 81tur/whi ] +* delG0f = -154.514 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeCO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 115.856 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Fe 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 FeCO3+ -1.0000 H+ + 1.0000 Fe+++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.2634 0.6088 1.4191 1.9004 + 2.0148 1.7211 1.0657 0.0288 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* 1.0000 FeCO3+ -1.0000 CO3-- +* -1.0000 Fe+++ +* ref-state data: +* logK = 9.720 [source: 81tur/whi ] +* delG0f = -143.571 kcal/mol [calculated] +* delH0f = -188.748 kcal/mol [calculated] +* S0PrTr = -85.700 cal/(mol*K) [calculated] ++-------------------------------------------------------------------- +FeCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 91.300 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeCl+ 1.0000 Cl- + 1.0000 Fe++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.1523 0.1605 0.0364 -0.2060 + -0.6049 -1.0930 -1.6857 -2.4459 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -53.030 kcal/mol [reported] +* delH0f = -61.260 kcal/mol [reported] +* S0PrTr = -10.060 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +FeCl++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jun-1984 +* mol.wt. = 91.300 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeCl++ 1.0000 Cl- + 1.0000 Fe+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.3302 0.8108 0.0542 -0.7877 + -1.8088 -2.8486 -3.9661 -5.2557 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -143.900 kj/mol [reported] +* delG0f = -143.900 kj/mol [calculated] +* delH0f = -180.300 kj/mol [reported] +* S0PrTr = -113.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +FeCl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 126.752 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeCl2(aq) 1.0000 Fe++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4607 2.4541 2.2166 1.7749 + 1.0545 0.1686 -0.9210 -2.3459 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -81.280 kcal/mol [reported] +* delH0f = -100.370 kcal/mol [reported] +* S0PrTr = -4.220 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +FeCl2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jun-1984 +* mol.wt. = 126.752 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeCl2+ 1.0000 Fe+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.1300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 FeCl2+ 1.0000 Fe+++ +* 2.0000 Cl- +* ref-state data: +* logK = -2.130 [source: 69hel ] +* delG0f = -69.784 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeCl4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jun-1984 +* mol.wt. = 197.658 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeCl4- 1.0000 Fe+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.7900 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 FeCl4- 1.0000 Fe+++ +* 4.0000 Cl- +* ref-state data: +* logK = 0.790 [source: 69hel ] +* delG0f = -128.558 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeCl4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 23-apr-1990 +* mol.wt. = 197.658 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeCl4-- 1.0000 Fe++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.0000 1.9000 1.6000 0.8000 + -0.4000 -1.7000 -3.1000 -4.5000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeCl4-- -4.0000 Cl- +* -1.0000 Fe++ +* ref-state data: +* logK = -1.900 [source: 90db 1 ] +* delG0f = -144.794 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeF+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-jul-1990 +* mol.wt. = 74.845 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 F 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeF+ 1.0000 F- + 1.0000 Fe++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.3600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeF+ -1.0000 F- +* -1.0000 Fe++ +* ref-state data: +* logK = 1.360 [source: 82hog ] +* delG0f = -91.065 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeF++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jun-1984 +* mol.wt. = 74.845 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeF++ 1.0000 F- + 1.0000 Fe+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.9757 -4.1365 -4.4851 -4.9624 + -5.6390 -6.4232 -7.3526 -8.5069 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -322.600 kj/mol [reported] +* delG0f = -322.600 kj/mol [calculated] +* delH0f = -371.100 kj/mol [reported] +* S0PrTr = -163.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +FeF2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jun-1984 +* mol.wt. = 93.844 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeF2+ 1.0000 Fe+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.0658 -8.3498 -8.9221 -9.7020 + -10.8097 -12.0802 -13.5812 -15.4523 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -628.400 kj/mol [reported] +* delG0f = -628.400 kj/mol [calculated] +* delH0f = -696.200 kj/mol [reported] +* S0PrTr = -63.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +FeH2PO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-nov-1993 +* mol.wt. = 152.834 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Fe 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 FeH2PO4+ 1.0000 Fe++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeH2PO4+ -1.0000 Fe++ +* -1.0000 H+ -1.0000 HPO4-- +* ref-state data: +* logK = 2.700 [source: 72nri 1 ] +* delG0f = -285.863 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-nov-1993 +* mol.wt. = 152.834 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 Fe 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 FeH2PO4++ 1.0000 Fe+++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.1700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeH2PO4++ -1.0000 Fe+++ +* -1.0000 H+ -1.0000 HPO4-- +* ref-state data: +* logK = 4.170 [source: 79lan ] +* delG0f = -270.119 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeHCO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 116.864 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 Fe 1.0000 H + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeHCO3+ 1.0000 Fe++ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.7200 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeHCO3+ -1.0000 Fe++ +* -1.0000 HCO3- +* ref-state data: +* logK = 2.720 [source: 79mat/spo ] +* delG0f = -165.863 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeHPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 31-jan-1990 +* mol.wt. = 151.826 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Fe 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeHPO4(aq) 1.0000 Fe++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeHPO4(aq) -1.0000 Fe++ +* -1.0000 HPO4-- +* ref-state data: +* logK = 3.600 [source: 82hog ] +* delG0f = -287.091 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 151.826 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Fe 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeHPO4+ 1.0000 Fe+++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.1800 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeHPO4+ -1.0000 Fe+++ +* -1.0000 HPO4-- +* ref-state data: +* logK = 10.180 [source: 76smi/mar ] +* delG0f = -278.318 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeNO2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-dec-1984 +* mol.wt. = 101.853 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Fe 1.0000 N 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeNO2++ 1.0000 Fe+++ + 1.0000 NO2- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.1500 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeNO2++ -1.0000 Fe+++ +* -1.0000 NO2- +* ref-state data: +* logK = 3.150 [source: 82mar/smi ] +* delG0f = -16.117 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeNO3++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 117.852 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Fe 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeNO3++ 1.0000 Fe+++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeNO3++ -1.0000 Fe+++ +* -1.0000 NO3- +* ref-state data: +* logK = 1.000 [source: 76smi/mar ] +* delG0f = -31.991 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 08-dec-1994 +* mol.wt. = 72.854 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Fe 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 FeOH+ -1.0000 H+ + 1.0000 Fe++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.5000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeOH+ -1.0000 Fe++ +* -1.0000 H2O 1.0000 H+ +* ref-state data: +* logK = -9.500 [source: 76bae/mes ] +* delG0f = -65.597 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeOH++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 08-dec-1994 +* mol.wt. = 72.854 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Fe 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 FeOH++ -1.0000 H+ + 1.0000 Fe+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.1900 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeOH++ -1.0000 Fe+++ +* -1.0000 H2O 1.0000 H+ +* ref-state data: +* logK = -2.190 [source: 76bae/mes ] +* delG0f = -57.820 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FePO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 150.818 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Fe 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 FePO4- -1.0000 H+ + 1.0000 Fe++ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.3918 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FePO4- -1.0000 Fe++ +* -1.0000 PO4--- +* ref-state data: +* logK = 7.930 [source: 79mat/spo ] +* delG0f = -276.188 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 16-apr-1990 +* mol.wt. = 151.911 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Fe 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeSO4(aq) 1.0000 Fe++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 FeSO4(aq) -1.0000 Fe++ +* -1.0000 SO4-- +* ref-state data: +* logK = 2.200 [source: 69iza/eat ] +* delG0f = -202.801 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +FeSO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jun-1984 +* mol.wt. = 151.911 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Fe 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeSO4+ 1.0000 Fe+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6049 -1.9276 -2.5776 -3.4663 + -4.7237 -6.1436 -7.7876 -9.7947 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -772.700 kj/mol [reported] +* delG0f = -772.700 kj/mol [calculated] +* delH0f = -931.800 kj/mol [reported] +* S0PrTr = -130.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Formaldehyde(aq) HCHO + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 30.026 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 2.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Formaldehyde(aq) -0.5000 Ethylene(aq) + -0.5000 O2(g) 1.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 63.1718 57.4347 50.8230 44.7653 + 38.7787 34.0275 30.1435 26.8642 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sch/sho ] +* delG0f = -26.130 kcal/mol [reported] +* delH0f = -33.890 kcal/mol [reported] +* S0PrTr = 28.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Formate HCOO- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 24-mar-1993 +* mol.wt. = 45.018 g/mol +* DHazero = 3.5 + charge = -1.0 +**** + 3 element(s): + 1.0000 C 1.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Formate -1.0000 H+ + 1.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.7949 3.7530 3.8042 3.9447 + 4.1981 4.5256 4.9454 5.5316 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -83.862 kcal/mol [reported] +* delH0f = -101.680 kcal/mol [reported] +* S0PrTr = 21.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Gd(But)++ Gd(CH3(CH2)2CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 244.348 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 4.0000 C 1.0000 Gd 7.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(But)++ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Gd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8527 2.1778 2.3413 2.3388 + 2.1940 1.9609 1.6717 1.3510 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -246.839 kcal/mol [reported] +* delH0f = -294.884 kcal/mol [reported] +* S0PrTr = -14.467 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(But)2+ Gd(CH3(CH2)2CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 331.447 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 8.0000 C 1.0000 Gd 14.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(But)2+ -2.0000 H+ + 1.0000 Gd+++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5494 5.1157 5.3088 5.1479 + 4.6705 4.0270 3.2809 2.4741 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -334.041 kcal/mol [reported] +* delH0f = -424.078 kcal/mol [reported] +* S0PrTr = 21.787 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 275.339 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 1.0000 Gd 6.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(CH3COO)2+ -2.0000 H+ + 1.0000 Gd+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.4804 4.9625 5.2645 5.3665 + 5.3065 5.1213 4.8472 4.5088 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -341.350 kcal/mol [reported] +* delH0f = -401.740 kcal/mol [reported] +* S0PrTr = -4.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 334.384 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 1.0000 Gd 9.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(CH3COO)3(aq) -3.0000 H+ + 1.0000 Gd+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.5702 8.3489 8.9046 9.1864 + 9.2624 9.1509 8.9048 8.5571 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -431.490 kcal/mol [reported] +* delH0f = -521.580 kcal/mol [reported] +* S0PrTr = 9.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 05-sep-1996 +* mol.wt. = 277.268 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 1.0000 Gd 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(CO3)2- -2.0000 H+ + 1.0000 Gd+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.5576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Gd(CO3)2- 1.0000 Gd+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -13.100 [source: 95spa/bru ] +* delG0f = -428.854 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(For)++ GdCHO2++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 202.268 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 Gd 1.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(For)++ -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 Gd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.8784 1.0929 1.2808 1.4203 + 1.5320 1.5980 1.6318 1.6540 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -246.091 kcal/mol [reported] +* delH0f = -268.634 kcal/mol [reported] +* S0PrTr = -24.567 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(For)2+ Gd(CHO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 247.285 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 1.0000 Gd 2.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(For)2+ -2.0000 H+ + 1.0000 Gd+++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.5855 2.9562 3.3373 3.6858 + 4.0453 4.3416 4.5873 4.8148 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -332.531 kcal/mol [reported] +* delH0f = -372.659 kcal/mol [reported] +* S0PrTr = -2.084 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 05-sep-1996 +* mol.wt. = 349.209 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 Gd 2.0000 H 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Gd(HPO4)2- 1.0000 Gd+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Gd(HPO4)2- 1.0000 Gd+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -9.600 [source: 95spa/bru ] +* delG0f = -692.317 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 05-sep-1996 +* mol.wt. = 225.279 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Gd 4.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(OH)4- -4.0000 H+ + 1.0000 Gd+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 33.8803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Gd(OH)4- 1.0000 Gd+++ +* 4.0000 OH- +* ref-state data: +* logK = -22.100 [source: 95spa/bru ] +* delG0f = -339.130 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 05-sep-1996 +* mol.wt. = 347.193 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Gd 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(PO4)2--- -2.0000 H+ + 1.0000 Gd+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.9437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Gd(PO4)2--- 1.0000 Gd+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -20.700 [source: 95spa/bru ] +* delG0f = -673.840 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(Pent)++ Gd(CH3(CH2)3CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 258.375 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 5.0000 C 1.0000 Gd 9.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(Pent)++ -1.0000 H+ + 1.0000 Gd+++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8393 2.2071 2.3258 2.2049 + 1.8663 1.4158 0.8979 0.3411 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -244.829 kcal/mol [reported] +* delH0f = -301.364 kcal/mol [reported] +* S0PrTr = -7.967 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(Pent)2+ Gd(CH3(CH2)3CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 359.501 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 10.0000 C 1.0000 Gd 18.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(Pent)2+ -2.0000 H+ + 1.0000 Gd+++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5567 5.1846 5.2039 4.6785 + 3.6349 2.3706 0.9783 -0.4961 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -330.007 kcal/mol [reported] +* delH0f = -436.320 kcal/mol [reported] +* S0PrTr = 37.150 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(Prop)++ GdCH3CH2CO2++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 230.322 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 3.0000 C 1.0000 Gd 5.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(Prop)++ -1.0000 H+ + 1.0000 Gd+++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8854 2.1763 2.3159 2.3064 + 2.1710 1.9587 1.6957 1.3989 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -249.081 kcal/mol [reported] +* delH0f = -289.666 kcal/mol [reported] +* S0PrTr = -19.767 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(Prop)2+ Gd(CH3CH2CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 303.393 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 6.0000 C 1.0000 Gd 10.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(Prop)2+ -2.0000 H+ + 1.0000 Gd+++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5860 5.1127 5.3137 5.2099 + 4.8423 4.3307 3.7260 3.0579 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -338.525 kcal/mol [reported] +* delH0f = -414.216 kcal/mol [reported] +* S0PrTr = 9.261 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Gd(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 05-sep-1996 +* mol.wt. = 349.377 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Gd 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Gd(SO4)2- 1.0000 Gd+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Gd(SO4)2- 1.0000 Gd+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -5.100 [source: 95spa/bru ] +* delG0f = -521.418 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 216.295 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 1.0000 Gd 3.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 GdCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Gd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8477 2.1037 2.2592 2.3026 + 2.2528 2.1338 1.9666 1.7652 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -250.490 kcal/mol [reported] +* delH0f = -283.100 kcal/mol [reported] +* S0PrTr = -25.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 217.259 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Gd 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 GdCO3+ -1.0000 H+ + 1.0000 Gd+++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4197 2.4790 2.5886 2.7243 + 2.8709 2.9541 2.9253 2.6925 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -295.500 kcal/mol [reported] +* delH0f = -307.600 kcal/mol [reported] +* S0PrTr = -40.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 192.703 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Gd +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdCl++ 1.0000 Cl- + 1.0000 Gd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1323 -0.3086 -0.6580 -1.1188 + -1.7476 -2.4320 -3.1974 -4.1116 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -190.400 kcal/mol [reported] +* delH0f = -200.600 kcal/mol [reported] +* S0PrTr = -22.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 228.155 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Gd +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdCl2+ 1.0000 Gd+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2916 0.0425 -0.4528 -1.1125 + -2.0318 -3.0646 -4.2673 -5.7790 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -221.300 kcal/mol [reported] +* delH0f = -239.000 kcal/mol [reported] +* S0PrTr = -5.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 263.608 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Gd +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdCl3(aq) 1.0000 Gd+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.6457 0.4669 0.0746 -0.4808 + -1.3121 -2.3271 -3.6168 -5.3946 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -252.100 kcal/mol [reported] +* delH0f = -280.200 kcal/mol [reported] +* S0PrTr = 2.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 299.061 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Gd +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdCl4- 1.0000 Gd+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.8360 0.8913 0.8755 0.7600 + 0.4632 -0.0420 -0.8451 -2.1537 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -282.900 kcal/mol [reported] +* delH0f = -324.300 kcal/mol [reported] +* S0PrTr = -0.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 176.248 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Gd +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdF++ 1.0000 F- + 1.0000 Gd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.3150 -4.5886 -5.0544 -5.6210 + -6.3547 -7.1274 -7.9755 -8.9724 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -232.200 kcal/mol [reported] +* delH0f = -239.300 kcal/mol [reported] +* S0PrTr = -14.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 195.247 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Gd +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdF2+ 1.0000 Gd+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.8472 -7.9311 -8.2496 -8.7487 + -9.5096 -10.4225 -11.5415 -13.0037 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -304.100 kcal/mol [reported] +* delH0f = -321.800 kcal/mol [reported] +* S0PrTr = -10.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 214.245 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 Gd +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdF3(aq) 1.0000 Gd+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.7425 -10.4673 -10.3629 -10.4714 + -10.8697 -11.5585 -12.6123 -14.2324 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -374.900 kcal/mol [reported] +* delH0f = -407.400 kcal/mol [reported] +* S0PrTr = -19.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 233.244 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 F 1.0000 Gd +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdF4- 1.0000 Gd+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.3793 -12.4904 -11.5889 -10.8793 + -10.3688 -10.2457 -10.5616 -11.5114 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -445.000 kcal/mol [reported] +* delH0f = -497.300 kcal/mol [reported] +* S0PrTr = -46.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 254.237 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 Gd 2.0000 H 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 GdH2PO4++ 1.0000 Gd+++ + 1.0000 H+ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.8243 -9.4484 -9.3264 -9.4998 + -10.0080 -10.7623 -11.7636 -13.1138 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -431.800 kcal/mol [reported] +* delH0f = -476.600 kcal/mol [reported] +* S0PrTr = -26.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 218.267 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 Gd 1.0000 H + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdHCO3++ 1.0000 Gd+++ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6170 -1.6991 -1.9817 -2.4090 + -3.0272 -3.7188 -4.5001 -5.4307 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -301.200 kcal/mol [reported] +* delH0f = -326.700 kcal/mol [reported] +* S0PrTr = -9.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 05-sep-1996 +* mol.wt. = 253.229 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Gd 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdHPO4+ 1.0000 Gd+++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 185.1090 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 GdHPO4+ 1.0000 Gd+++ +* ref-state data: +* logK = -5.700 [source: 95spa/bru ] +* delG0f = -166.376 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 219.255 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Gd 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdNO3++ 1.0000 Gd+++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.9178 -0.4347 -0.0517 0.1467 + 0.1698 0.0132 -0.3029 -0.8137 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -185.700 kcal/mol [reported] +* delH0f = -219.800 kcal/mol [reported] +* S0PrTr = -32.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 173.249 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Gd 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 GdO+ -2.0000 H+ + 1.0000 Gd+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.7979 16.3370 13.6433 11.3040 + 9.1117 7.4480 6.1184 4.9938 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -193.000 kcal/mol [reported] +* delH0f = -205.500 kcal/mol [reported] +* S0PrTr = 13.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 189.249 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Gd 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 GdO2- -4.0000 H+ + 1.0000 Gd+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 38.7718 34.4333 29.7111 25.6470 + 21.9047 19.1595 17.0953 15.5396 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -225.000 kcal/mol [reported] +* delH0f = -233.000 kcal/mol [reported] +* S0PrTr = 38.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 190.257 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Gd 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 GdO2H(aq) -3.0000 H+ + 1.0000 Gd+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.9890 25.2707 21.3074 17.9735 + 14.9753 12.8164 11.1885 9.8856 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -237.500 kcal/mol [reported] +* delH0f = -247.200 kcal/mol [reported] +* S0PrTr = 48.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 174.257 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Gd 1.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 GdOH++ -1.0000 H+ + 1.0000 Gd+++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.2360 7.9075 6.4179 5.0953 + 3.8269 2.8403 2.0345 1.3450 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -204.500 kcal/mol [reported] +* delH0f = -213.400 kcal/mol [reported] +* S0PrTr = -2.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 05-sep-1996 +* mol.wt. = 252.221 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Gd 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 GdPO4(aq) -1.0000 H+ + 1.0000 Gd+++ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.1218 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 GdPO4(aq) 1.0000 Gd+++ +* 1.0000 PO4--- +* ref-state data: +* logK = -12.200 [source: 95spa/bru ] +* delG0f = -418.744 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +GdSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 253.314 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Gd 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 GdSO4+ 1.0000 Gd+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.6341 3.6870 2.5011 1.3252 + 0.0246 -1.2016 -2.4786 -3.9894 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -331.500 kcal/mol [reported] +* delH0f = -376.800 kcal/mol [reported] +* S0PrTr = -12.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Glutamic_acid(aq) C5H9NO4 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 147.131 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 1.0000 N + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Glutamic_acid(aq) -1.5000 NH3(aq) + -0.7500 O2(g) 0.5000 H2O + 2.5000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 54.6751 49.3419 43.1196 37.3404 + 31.5443 26.8764 23.0163 19.7426 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -173.000 kcal/mol [reported] +* delH0f = -232.000 kcal/mol [reported] +* S0PrTr = 70.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Glutamine(aq) C5H10N2O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 146.146 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 5.0000 C 10.0000 H 2.0000 N + 3.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Glutamine(aq) -0.7500 O2(g) + -0.5000 H2O -0.5000 NH3(aq) + 2.5000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 51.1955 46.4797 40.9618 35.8251 + 30.6638 26.5024 23.0627 20.1594 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -126.600 kcal/mol [reported] +* delH0f = -192.330 kcal/mol [reported] +* S0PrTr = 61.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Glutarate C5H6O4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 130.100 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 5.0000 C 6.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Glutarate -2.0000 H+ + -1.0000 H2O 2.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.2245 12.2722 12.6083 13.2492 + 14.3062 15.5740 17.0490 18.8418 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -163.470 kcal/mol [reported] +* delH0f = -224.140 kcal/mol [reported] +* S0PrTr = 26.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Glutaric_acid(aq) C5H8O4 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 132.116 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 5.0000 C 8.0000 H 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Glutaric_acid(aq) -1.0000 H2O + 2.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4225 2.5159 2.6658 2.8680 + 3.1533 3.4619 3.7886 4.1435 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -176.780 kcal/mol [reported] +* delH0f = -223.440 kcal/mol [reported] +* S0PrTr = 73.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Glycolate C2H3O3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 75.044 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 3.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Glycolate -1.0000 H+ + 1.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.8821 3.8336 3.8678 3.9982 + 4.2552 4.5990 5.0416 5.6501 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -121.170 kcal/mol [reported] +* delH0f = -154.700 kcal/mol [reported] +* S0PrTr = 26.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H(o-Phthalate)- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 31-may-1990 +* mol.wt. = 165.125 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 C 5.0000 H 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 H(o-Phthalate)- 1.0000 H+ + 1.0000 o-Phthalate +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.4080 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 H(o-Phthalate)- -1.0000 H+ +* -1.0000 o-Phthalate +* ref-state data: +* logK = 5.408 [source: 82mar/smi ] +* delG0f = -135.293 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +H-Adipate C6H9O4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 145.135 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 6.0000 C 9.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 H-Adipate -1.0000 H+ + -1.0000 H2O -0.5000 O2(g) + 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 48.1746 44.5831 40.6042 37.1450 + 33.9584 31.6593 30.0110 28.9118 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -166.770 kcal/mol [reported] +* delH0f = -227.130 kcal/mol [reported] +* S0PrTr = 59.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H-Azelate C9H15O4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 14-mar-1996 +* mol.wt. = 187.216 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 9.0000 C 15.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 H-Azelate -2.0000 O2(g) + -1.0000 H+ -1.0000 H2O + 4.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 169.9006 155.5750 139.2377 124.4655 + 110.1134 98.9789 90.1551 83.0988 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -157.490 kcal/mol [reported] +* delH0f = -240.970 kcal/mol [reported] +* S0PrTr = 80.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H-Glutarate C5H7O4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 131.108 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 5.0000 C 7.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 H-Glutarate -1.0000 H+ + -1.0000 H2O 2.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.7939 6.8553 7.0696 7.4353 + 8.0076 8.6687 9.4127 10.2887 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -170.860 kcal/mol [reported] +* delH0f = -223.570 kcal/mol [reported] +* S0PrTr = 52.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H-Malonate C3H3O4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 103.054 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 C 3.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 H-Malonate -1.0000 H+ + -1.0000 H2O 1.0000 O2(g) + 1.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -69.8923 -63.0955 -55.1639 -47.7759 + -40.3233 -34.2631 -29.1731 -24.7279 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -171.530 kcal/mol [reported] +* delH0f = -207.850 kcal/mol [reported] +* S0PrTr = 42.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H-Oxalate C2HO4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 89.028 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 1.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 H-Oxalate -1.0000 H+ + -1.0000 H2O 1.0000 Acetic_acid(aq) + 1.5000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -104.3014 -94.4367 -82.9955 -72.4265 + -61.8747 -53.3987 -46.3774 -40.3567 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -166.907 kcal/mol [reported] +* delH0f = -195.600 kcal/mol [reported] +* S0PrTr = 36.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H-Pimelate C7H11O4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 159.162 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 7.0000 C 11.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 H-Pimelate -1.0000 H+ + -1.0000 H2O -1.0000 O2(g) + 3.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 86.7053 79.6868 71.7694 64.7132 + 57.9858 52.8927 48.9815 46.0078 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -166.260 kcal/mol [reported] +* delH0f = -234.040 kcal/mol [reported] +* S0PrTr = 67.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H-Sebacate C10H17O4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 201.243 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 10.0000 C 17.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 H-Sebacate -2.5000 O2(g) + -1.0000 H+ -1.0000 H2O + 5.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 209.9606 192.1007 171.6944 153.1971 + 135.1687 121.1249 109.9378 100.9176 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -155.040 kcal/mol [reported] +* delH0f = -246.230 kcal/mol [reported] +* S0PrTr = 86.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H-Suberate C8H13O4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 173.189 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 C 13.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 H-Suberate -1.5000 O2(g) + -1.0000 H+ -1.0000 H2O + 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 127.9184 117.2901 105.2090 94.3326 + 83.8251 75.7325 69.3791 64.3743 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -162.340 kcal/mol [reported] +* delH0f = -238.130 kcal/mol [reported] +* S0PrTr = 73.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H-Succinate C4H504- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 117.081 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 4.0000 C 5.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 H-Succinate -1.0000 H+ + -1.0000 H2O 0.5000 O2(g) + 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -32.2950 -28.7542 -24.5575 -20.5729 + -16.4600 -13.0244 -10.0490 -7.3397 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -172.060 kcal/mol [reported] +* delH0f = -217.350 kcal/mol [reported] +* S0PrTr = 45.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H2CrO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-may-1984 +* mol.wt. = 118.010 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Cr 2.0000 H 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2CrO4(aq) 1.0000 CrO4-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.5511 -5.1750 -6.0759 -7.1870 + -8.7634 -10.6787 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 76del/hal ] +* delG0f = -181.000 kcal/mol [reported] +* delG0f = -181.000 kcal/mol [calculated] +* delH0f = -201.000 kcal/mol [reported] +* S0PrTr = 70.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H2F2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 16-apr-1990 +* mol.wt. = 40.013 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 F 2.0000 H +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2F2(aq) 2.0000 F- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.7680 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 H2F2(aq) -2.0000 F- +* -2.0000 H+ +* ref-state data: +* logK = 6.768 [source: 80bal/nor ] +* delG0f = -143.913 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +H2P2O7-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-nov-1993 +* mol.wt. = 175.959 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 2.0000 H 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 H2P2O7-- -1.0000 H2O + 2.0000 H+ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.8530 -12.0709 -12.5848 -13.3079 + -14.3291 -15.4650 -16.7544 -18.3223 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -480.400 kcal/mol [reported] +* delH0f = -544.600 kcal/mol [reported] +* S0PrTr = 39.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H2PO3F(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-aug-1983 +* mol.wt. = 99.986 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 F 2.0000 H 3.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 H2PO3F(aq) -1.0000 H2O + 1.0000 F- 1.0000 HPO4-- + 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.1047 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1202.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +H2PO4- + sp.type = aqueous +* EQ3/6 = com, alt, sup, pit + revised = 01-jul-1993 +* mol.wt. = 96.987 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 H 4.0000 O 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2PO4- 1.0000 H+ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.3231 -7.2054 -7.1888 -7.2876 + -7.5259 -7.8671 -8.3189 -8.9357 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -270.140 kcal/mol [reported] +* delH0f = -309.820 kcal/mol [reported] +* S0PrTr = 21.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H2S(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 34.082 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 H 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2S(aq) 1.0000 H+ + 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.4159 -6.9877 -6.6467 -6.4827 + -6.4960 -6.6831 -7.0225 -7.5536 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = -6.673 kcal/mol [reported] +* delH0f = -9.001 kcal/mol [reported] +* S0PrTr = 30.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H2SO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 82.080 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 3.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2SO3(aq) 1.0000 SO3-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.2132 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -539.188 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +H2SO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-nov-1992 +* mol.wt. = 98.079 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2SO4(aq) 1.0000 SO4-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.0209 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 H2SO4(aq) 1.0000 H+ +* 1.0000 HSO4- +* ref-state data: +* logK = 3.000 [source: 82arn/sig ] +* delG0f = -176.537 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +H2Se(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-jun-1990 +* mol.wt. = 80.976 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 H 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2Se(aq) 1.0000 Se-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -19.5310 -18.7606 -18.0391 -17.6279 + -17.6402 -18.2305 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = 22.200 kj/mol [reported] +* delG0f = 22.200 kj/mol [calculated] +* delH0f = 19.200 kj/mol [reported] +* S0PrTr = 163.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +H2SeO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 14-aug-1984 +* mol.wt. = 128.974 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 3.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2SeO3(aq) 1.0000 SeO3-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.9261 -9.8589 -10.0258 -10.3699 + -11.0972 -12.2117 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -426.140 kj/mol [reported] +* delG0f = -426.140 kj/mol [calculated] +* delH0f = -507.480 kj/mol [reported] +* S0PrTr = 207.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +H2SiO4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 14-nov-1994 +* mol.wt. = 94.099 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 2.0000 H 4.0000 O 1.0000 Si +**** + 4 species in aqueous dissociation reaction: + -1.0000 H2SiO4-- -2.0000 H+ + 1.0000 SiO2(aq) 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 22.9600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 H2SiO4-- -2.0000 H+ +* 1.0000 SiO2(aq) 2.0000 H2O +* ref-state data: +* logK = 22.960 [source: 76smi/mar ] +* delG0f = -281.242 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +H2TcO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 20-jul-1983 +* mol.wt. = 164.013 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 4.0000 O 1.0000 Tc +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2TcO4(aq) 1.0000 TcO4-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.0049 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84rar ] +* delG0f = -616.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +H2VO4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 27-mar-1992 +* mol.wt. = 116.955 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 H 4.0000 O 1.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 H2VO4- -3.0000 H+ + 0.2500 O2(g) 1.0000 VO++ + 2.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.7029 3.2394 2.7851 2.4660 + 2.2668 2.2147 2.2700 2.4433 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -244.000 kcal/mol [reported] +* delH0f = -280.600 kcal/mol [reported] +* S0PrTr = 29.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H3AsO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jul-1993 +* mol.wt. = 141.943 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 As 3.0000 H 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 H3AsO4(aq) 1.0000 H+ + 1.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.1368 -2.2492 -2.3978 -2.6263 + -2.9841 -3.4515 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -766.000 kj/mol [reported] +* delG0f = -766.000 kj/mol [calculated] +* delH0f = -902.500 kj/mol [reported] +* S0PrTr = 184.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +H3P2O7- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 27-mar-1992 +* mol.wt. = 176.967 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 H 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 H3P2O7- -1.0000 H2O + 2.0000 HPO4-- 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -14.2222 -14.4165 -15.0185 -15.9319 + -17.2756 -18.8122 -20.5965 -22.8213 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -483.600 kcal/mol [reported] +* delH0f = -544.100 kcal/mol [reported] +* S0PrTr = 51.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H3PO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 97.995 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 H 4.0000 O 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 H3PO4(aq) 1.0000 HPO4-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.3933 -9.3751 -9.5434 -9.8805 + -10.4425 -11.1429 -12.0169 -13.1928 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = -273.100 kcal/mol [reported] +* delH0f = -307.920 kcal/mol [reported] +* S0PrTr = 38.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +H4(H2SiO4)4---- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 380.428 g/mol +* DHazero = 4.0 + charge = -4.0 +**** + 3 element(s): + 12.0000 H 16.0000 O 4.0000 Si +**** + 4 species in aqueous dissociation reaction: + -1.0000 H4(H2SiO4)4---- -4.0000 H+ + 4.0000 SiO2(aq) 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 35.9400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 H4(H2SiO4)4---- -4.0000 H+ +* -4.0000 H2SiO4-- +* ref-state data: +* logK = 55.900 [source: 76smi/mar ] +* delG0f = -1201.231 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +H4P2O7(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jul-1993 +* mol.wt. = 177.975 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 H 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 H4P2O7(aq) -1.0000 H2O + 2.0000 HPO4-- 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -15.5719 -15.9263 -16.6790 -17.8315 + -19.7714 -22.4226 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -2032.000 kj/mol [reported] +* delG0f = -2032.000 kj/mol [calculated] +* delH0f = -2268.600 kj/mol [reported] +* S0PrTr = 268.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +H6(H2SiO4)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 382.444 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 14.0000 H 16.0000 O 4.0000 Si +**** + 4 species in aqueous dissociation reaction: + -1.0000 H6(H2SiO4)4-- -2.0000 H+ + 4.0000 SiO2(aq) 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 13.6400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 H6(H2SiO4)4-- -6.0000 H+ +* -4.0000 H2SiO4-- +* ref-state data: +* logK = 78.200 [source: 76smi/mar ] +* delG0f = -1231.653 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HAlO2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 10-jan-1993 +* mol.wt. = 59.988 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Al 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HAlO2(aq) -3.0000 H+ + 1.0000 Al+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.7152 16.4329 13.7251 11.1731 + 8.5568 6.3739 4.4775 2.7831 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -207.500 kcal/mol [reported] +* delH0f = -230.730 kcal/mol [reported] +* S0PrTr = -6.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HAsO2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 06-sep-1990 +* mol.wt. = 107.928 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 As 1.0000 H 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 HAsO2(aq) -1.0000 H2O + -0.5000 O2(g) 1.0000 H+ + 1.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 22.4612 19.8065 16.6658 13.5630 + 10.1488 6.9542 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = -402.925 kj/mol [reported] +* delG0f = -402.925 kj/mol [calculated] +* delH0f = -456.500 kj/mol [reported] +* S0PrTr = 125.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +HAsO3F- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-apr-1990 +* mol.wt. = 142.926 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 As 1.0000 F 1.0000 H + 3.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 HAsO3F- -1.0000 H2O + 1.0000 F- 1.0000 H+ + 1.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -46.1158 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1060.960 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HAsO4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup, pit + revised = 01-jul-1993 +* mol.wt. = 139.927 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 As 1.0000 H 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 HAsO4-- -1.0000 H+ + 1.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.8588 6.7583 6.7608 6.8767 + 7.1311 7.4846 7.9468 8.5750 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -170.790 kcal/mol [reported] +* delH0f = -216.620 kcal/mol [reported] +* S0PrTr = -0.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HAsS2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-apr-1990 +* mol.wt. = 140.062 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 As 1.0000 H 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 HAsS2(aq) -3.0000 H2O + 1.0000 H2AsO3- 2.0000 HS- + 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -30.4803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 HAsS2(aq) -3.0000 H2O +* 1.0000 As(OH)3(aq) 2.0000 H2S(aq) +* ref-state data: +* logK = -7.300 [source: 64sil/mar ] +* delG0f = -6.129 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HBrO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-nov-1994 +* mol.wt. = 96.911 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Br 1.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 HBrO(aq) 1.0000 BrO- + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.3889 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -81.356 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HCN(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 27.026 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 1.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 HCN(aq) 1.0000 CN- + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.0068 -9.2359 -8.5195 -8.0219 + -7.7098 -7.6381 -7.7619 -8.1048 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/mck ] +* delG0f = 28.600 kcal/mol [reported] +* delH0f = 25.600 kcal/mol [reported] +* S0PrTr = 29.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HCl(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-mar-1989 +* mol.wt. = 36.461 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 H +**** + 3 species in aqueous dissociation reaction: + -1.0000 HCl(aq) 1.0000 Cl- + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.6609 0.6700 0.6885 0.6200 + 0.4100 0.0920 -0.4900 -1.5100 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 HCl(aq) 1.0000 Cl- +* 1.0000 H+ +* ref-state data: +* logK = 0.670 [source: 87rua/sew ] +* delG0f = -30.465 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HClO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 16-feb-1995 +* mol.wt. = 52.460 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Cl 1.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 HClO(aq) 1.0000 ClO- + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.5692 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -80.024 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HClO2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 16-feb-1995 +* mol.wt. = 68.459 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Cl 1.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 HClO2(aq) 1.0000 ClO2- + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.1698 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -0.939 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HCoO2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 24-jun-1984 +* mol.wt. = 91.940 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Co 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HCoO2- -3.0000 H+ + 1.0000 Co++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 21.2430 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -407.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HCrO4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 117.002 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Cr 1.0000 H 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 HCrO4- 1.0000 CrO4-- + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.5275 -6.4944 -6.6415 -6.9494 + -7.4554 -8.0610 -8.7721 -9.6513 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -182.800 kcal/mol [reported] +* delH0f = -209.900 kcal/mol [reported] +* S0PrTr = 44.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HF(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 30-jun-1993 +* mol.wt. = 20.006 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 F 1.0000 H +**** + 3 species in aqueous dissociation reaction: + -1.0000 HF(aq) 1.0000 F- + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.9848 -3.1681 -3.4737 -3.8482 + -4.3381 -4.8589 -5.4367 -6.1354 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = -71.662 kcal/mol [reported] +* delH0f = -76.835 kcal/mol [reported] +* S0PrTr = 22.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HF2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 30-jun-1993 +* mol.wt. = 39.005 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 2.0000 F 1.0000 H +**** + 3 species in aqueous dissociation reaction: + -1.0000 HF2- 1.0000 H+ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.2376 -2.5509 -2.9600 -3.3848 + -3.8802 -4.3743 -4.9146 -5.5779 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -138.160 kcal/mol [reported] +* delH0f = -155.340 kcal/mol [reported] +* S0PrTr = 22.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HIO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 15-nov-1994 +* mol.wt. = 175.911 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 I 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 HIO3(aq) 1.0000 H+ + 1.0000 IO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.4915 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -130.836 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HN3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 43.028 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 H 3.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 HN3(aq) 1.0000 H+ + 1.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.9510 -4.7001 -4.4427 -4.2546 + -4.1484 -4.1745 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = 321.372 kj/mol [reported] +* delG0f = 321.372 kj/mol [calculated] +* delH0f = 260.140 kj/mol [reported] +* S0PrTr = 147.380 j/(mol*K) [reported] ++-------------------------------------------------------------------- +HNO2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 07-dec-1984 +* mol.wt. = 47.013 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 N 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 HNO2(aq) 1.0000 H+ + 1.0000 NO2- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.4876 -3.2206 -2.9813 -2.7531 + -2.5537 -2.4312 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -50.600 kj/mol [reported] +* delG0f = -50.600 kj/mol [calculated] +* delH0f = -119.200 kj/mol [reported] +* S0PrTr = 135.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +HNO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-mar-1990 +* mol.wt. = 63.013 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 HNO3(aq) 1.0000 H+ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.5366 1.3025 0.9479 0.5427 + 0.0413 -0.4704 -1.0297 -1.7216 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = -24.730 kcal/mol [reported] +* delH0f = -45.410 kcal/mol [reported] +* S0PrTr = 42.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 33.007 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HO2- -1.0000 H+ + 0.5000 O2(g) 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 31.8124 29.7511 27.5031 25.5671 + 23.8038 22.5624 21.7242 21.2605 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -16.100 kcal/mol [reported] +* delH0f = -38.320 kcal/mol [reported] +* S0PrTr = 5.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HP2O7--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jul-1993 +* mol.wt. = 174.951 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 H 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 HP2O7--- -1.0000 H2O + 1.0000 H+ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.2071 -5.4498 -6.0843 -7.1267 + -8.7496 -10.6507 -12.9324 -15.8170 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -1972.200 kj/mol [reported] +* delG0f = -1972.200 kj/mol [calculated] +* delH0f = -2274.800 kj/mol [reported] +* S0PrTr = 46.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +HPO3F- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-aug-1983 +* mol.wt. = 98.978 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 F 1.0000 H 3.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 HPO3F- -1.0000 H2O + 1.0000 F- 1.0000 HPO4-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.2988 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1198.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HRuO5- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-mar-1983 +* mol.wt. = 182.075 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 H 5.0000 O 1.0000 Ru +**** + 4 species in aqueous dissociation reaction: + -1.0000 HRuO5- -1.0000 H+ + 1.0000 H2O 1.0000 RuO4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 11.5244 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -325.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HS2O3- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 113.138 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 H 3.0000 O 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 HS2O3- -2.0000 O2(g) + -1.0000 H2O 2.0000 SO4-- + 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 126.7288 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -528.369 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HSO3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 81.072 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 H 3.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 HSO3- 1.0000 H+ + 1.0000 SO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.1301 -7.2054 -7.4642 -7.8631 + -8.4488 -9.1100 -9.8607 -10.7638 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -126.130 kcal/mol [reported] +* delH0f = -149.670 kcal/mol [reported] +* S0PrTr = 33.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HSO4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 97.072 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 H 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 HSO4- 1.0000 H+ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.7193 -1.9791 -2.4371 -3.0002 + -3.7234 -4.4683 -5.2633 -6.1799 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -180.630 kcal/mol [reported] +* delH0f = -212.500 kcal/mol [reported] +* S0PrTr = 30.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HSb2S4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-aug-1993 +* mol.wt. = 372.772 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 H 4.0000 S 2.0000 Sb +**** + 5 species in aqueous dissociation reaction: + -1.0000 HSb2S4- -6.0000 H2O + 2.0000 Sb(OH)3(aq) 3.0000 H+ + 4.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -55.0500 -50.6100 -46.1600 -42.6200 + -39.1300 -36.7000 -35.2700 -34.9200 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 HSb2S4- -6.0000 H2O +* 2.0000 Sb(OH)3(aq) 3.0000 H+ +* 4.0000 HS- +* ref-state data: +* logK = -50.610 [source: 89spy/ree ] +* delG0f = -25.652 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HSeO3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 127.966 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 H 3.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 HSeO3- 1.0000 H+ + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.4384 -7.2861 -7.2794 -7.4318 + -7.7690 -8.2274 -8.8065 -9.5600 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -98.340 kcal/mol [reported] +* delH0f = -122.980 kcal/mol [reported] +* S0PrTr = 32.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HSeO4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-mar-1990 +* mol.wt. = 143.966 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 H 4.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 HSeO4- 1.0000 H+ + 1.0000 SeO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6422 -1.9058 -2.2512 -2.6125 + -3.0384 -3.4684 -3.9469 -4.5545 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -108.100 kcal/mol [reported] +* delH0f = -139.000 kcal/mol [reported] +* S0PrTr = 35.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HSiO3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 77.092 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 H 3.0000 O 1.0000 Si +**** + 4 species in aqueous dissociation reaction: + -1.0000 HSiO3- -1.0000 H+ + 1.0000 H2O 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.3231 9.9525 9.4684 9.0844 + 8.8497 8.8394 9.0224 9.4141 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -242.300 kcal/mol [reported] +* delH0f = -271.880 kcal/mol [reported] +* S0PrTr = 10.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HTcO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 20-jul-1983 +* mol.wt. = 163.006 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 H 4.0000 O 1.0000 Tc +**** + 3 species in aqueous dissociation reaction: + -1.0000 HTcO4- 1.0000 H+ + 1.0000 TcO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.7071 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84rar ] +* delG0f = -614.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HVO4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-nov-1993 +* mol.wt. = 115.947 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 H 4.0000 O 1.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 HVO4-- -4.0000 H+ + 0.2500 O2(g) 1.0000 VO++ + 2.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.0517 11.3024 10.6329 10.2261 + 10.0761 10.2112 10.5907 11.2761 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -233.000 kcal/mol [reported] +* delH0f = -277.000 kcal/mol [reported] +* S0PrTr = 4.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Heptanal(aq) CH3(CH2)5CHO + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 114.188 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 7.0000 C 14.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Heptanal(aq) -0.5000 O2(g) + 1.0000 Acetic_acid(aq) 2.5000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.3020 18.0649 16.7645 15.6792 + 14.7206 14.0724 13.6669 13.5121 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sch/sho ] +* delG0f = -21.490 kcal/mol [reported] +* delH0f = -77.010 kcal/mol [reported] +* S0PrTr = 66.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Heptanoate C6H13COO- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 129.179 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 7.0000 C 13.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Heptanoate -2.5000 O2(g) + -1.0000 H+ 3.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 203.0361 185.5496 165.4975 147.2323 + 129.3256 115.2898 104.0508 94.9673 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -78.525 kcal/mol [reported] +* delH0f = -145.620 kcal/mol [reported] +* S0PrTr = 52.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Heptanoic_acid(aq) C6H13COOH + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 08-mar-1990 +* mol.wt. = 130.187 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 7.0000 C 14.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Heptanoic_acid(aq) -2.5000 O2(g) + 3.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 198.1422 180.6568 160.5251 142.1259 + 124.0232 109.7654 98.2644 88.8306 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -85.200 kcal/mol [reported] +* delH0f = -145.080 kcal/mol [reported] +* S0PrTr = 76.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Hexanal(aq) CH3(CH2)4CHO + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 100.161 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 C 12.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Hexanal(aq) -0.5000 O2(g) + 1.0000 Acetic_acid(aq) 2.0000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 24.5371 22.7305 20.7529 19.0296 + 17.4215 16.2388 15.3749 14.7997 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sch/sho ] +* delG0f = -24.850 kcal/mol [reported] +* delH0f = -72.650 kcal/mol [reported] +* S0PrTr = 59.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Hexanoate C5H11COO- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 115.152 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 6.0000 C 11.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Hexanoate -2.0000 O2(g) + -1.0000 H+ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 163.3641 149.3794 133.3590 118.7847 + 104.5208 93.3677 84.4695 77.3268 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -80.490 kcal/mol [reported] +* delH0f = -139.870 kcal/mol [reported] +* S0PrTr = 45.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Hexanoic_acid(aq) C5H11COOH + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 08-mar-1990 +* mol.wt. = 116.160 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 C 12.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Hexanoic_acid(aq) -2.0000 O2(g) + 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 158.5073 144.5196 128.4149 113.6965 + 99.2153 87.8095 78.6075 71.0558 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -87.120 kcal/mol [reported] +* delH0f = -139.290 kcal/mol [reported] +* S0PrTr = 69.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Hf(OH)5- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 263.527 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 5.0000 H 1.0000 Hf 5.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Hf(OH)5- -5.0000 H+ + 1.0000 Hf++++ 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.1754 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Hf(OH)5- -5.0000 OH- +* -1.0000 Hf++++ +* ref-state data: +* logK = 52.800 [source: 89smi/mar ] +* delG0f = -401.856 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HfOH+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 195.497 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 1.0000 Hf 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HfOH+++ -1.0000 H+ + 1.0000 H2O 1.0000 Hf++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.2951 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 HfOH+++ -1.0000 Hf++++ +* -1.0000 OH- +* ref-state data: +* logK = 13.700 [source: 89smi/mar ] +* delG0f = -198.134 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Hg(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 318.679 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Hg + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Hg(CH3COO)2(aq) -2.0000 H+ + 1.0000 Hg++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9759 2.6242 3.0287 3.1476 + 3.0314 2.7487 2.3618 1.9032 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -146.580 kcal/mol [reported] +* delH0f = -198.780 kcal/mol [reported] +* S0PrTr = 40.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Hg(CH3COO)3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 377.724 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 1.0000 Hg + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Hg(CH3COO)3- -3.0000 H+ + 1.0000 Hg++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.0927 4.3247 5.1520 5.4683 + 5.3823 5.0173 4.5217 4.0199 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -239.020 kcal/mol [reported] +* delH0f = -321.900 kcal/mol [reported] +* S0PrTr = 51.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HgCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 259.635 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Hg + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HgCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Hg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.1348 0.4691 0.7091 0.8249 + 0.8415 0.7704 0.6368 0.4535 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -54.760 kcal/mol [reported] +* delH0f = -79.390 kcal/mol [reported] +* S0PrTr = 18.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ho(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 283.020 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Ho + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ho(CH3COO)2+ -2.0000 H+ + 1.0000 Ho+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3998 4.9844 5.3842 5.5576 + 5.5506 5.3940 5.1341 4.8007 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -344.120 kcal/mol [reported] +* delH0f = -407.930 kcal/mol [reported] +* S0PrTr = -14.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ho(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 342.064 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 1.0000 Ho + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ho(CH3COO)3(aq) -3.0000 H+ + 1.0000 Ho+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.4299 8.3783 9.0904 9.4806 + 9.6269 9.5398 9.2883 8.9159 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -434.250 kcal/mol [reported] +* delH0f = -528.670 kcal/mol [reported] +* S0PrTr = -3.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ho(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 284.949 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 1.0000 Ho 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ho(CO3)2- -2.0000 H+ + 1.0000 Ho+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.3576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Ho(CO3)2- 1.0000 Ho+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -13.300 [source: 95spa/bru ] +* delG0f = -431.926 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ho(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 356.889 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 1.0000 Ho 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ho(HPO4)2- 1.0000 Ho+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Ho(HPO4)2- 1.0000 Ho+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -9.900 [source: 95spa/bru ] +* delG0f = -695.526 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ho(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 354.873 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Ho 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ho(PO4)2--- -2.0000 H+ + 1.0000 Ho+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.3437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Ho(PO4)2--- 1.0000 Ho+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -21.300 [source: 95spa/bru ] +* delG0f = -677.458 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ho(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 357.058 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Ho 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ho(SO4)2- 1.0000 Ho+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Ho(SO4)2- 1.0000 Ho+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -4.900 [source: 95spa/bru ] +* delG0f = -523.945 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 223.975 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Ho + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HoCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8185 2.1184 2.3167 2.3929 + 2.3691 2.2663 2.1093 1.9143 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -253.270 kcal/mol [reported] +* delH0f = -288.520 kcal/mol [reported] +* S0PrTr = -32.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 224.940 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Ho 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HoCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.1577 2.2591 2.4170 2.5971 + 2.7878 2.9063 2.9061 2.6943 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -298.600 kcal/mol [reported] +* delH0f = -312.600 kcal/mol [reported] +* S0PrTr = -47.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.383 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Ho +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoCl++ 1.0000 Cl- + 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0755 -0.2353 -0.5732 -1.0301 + -1.6616 -2.3532 -3.1279 -4.0524 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -193.100 kcal/mol [reported] +* delH0f = -205.600 kcal/mol [reported] +* S0PrTr = -28.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 235.836 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Ho +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoCl2+ 1.0000 Ho+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2309 0.0425 -0.4034 -1.0358 + -1.9460 -2.9855 -4.2038 -5.7358 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -224.100 kcal/mol [reported] +* delH0f = -244.600 kcal/mol [reported] +* S0PrTr = -13.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 271.288 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Ho +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoCl3(aq) 1.0000 Ho+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5314 0.4669 0.1676 -0.3374 + -1.1555 -2.1910 -3.5226 -5.3552 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -254.900 kcal/mol [reported] +* delH0f = -286.400 kcal/mol [reported] +* S0PrTr = -7.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 306.741 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Ho +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoCl4- 1.0000 Ho+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.6356 0.8913 1.0439 1.0277 + 0.7743 0.2602 -0.5812 -1.9453 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -285.700 kcal/mol [reported] +* delH0f = -331.700 kcal/mol [reported] +* S0PrTr = -14.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 183.929 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Ho +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoF++ 1.0000 F- + 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.4442 -4.7352 -5.2284 -5.8268 + -6.5988 -7.4077 -8.2899 -9.3182 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -235.200 kcal/mol [reported] +* delH0f = -243.800 kcal/mol [reported] +* S0PrTr = -17.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 202.927 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Ho +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoF2+ 1.0000 Ho+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.2199 -8.2976 -8.6292 -9.1584 + -9.9679 -10.9350 -12.1103 -13.6291 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -307.400 kcal/mol [reported] +* delH0f = -326.500 kcal/mol [reported] +* S0PrTr = -13.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 221.926 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 Ho +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoF3(aq) 1.0000 Ho+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.2230 -10.9071 -10.7944 -10.9298 + -11.3909 -12.1603 -13.3045 -15.0195 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -378.300 kcal/mol [reported] +* delH0f = -412.500 kcal/mol [reported] +* S0PrTr = -24.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 240.924 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 F 1.0000 Ho +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoF4- 1.0000 Ho+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -14.0097 -13.0035 -12.0290 -11.3075 + -10.8413 -10.7993 -11.2173 -12.2859 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -448.500 kcal/mol [reported] +* delH0f = -503.400 kcal/mol [reported] +* S0PrTr = -53.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 261.918 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 1.0000 Ho 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 HoH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.8735 -9.4484 -9.2774 -9.4124 + -9.8891 -10.6228 -11.6104 -12.9513 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -434.600 kcal/mol [reported] +* delH0f = -482.100 kcal/mol [reported] +* S0PrTr = -33.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 225.947 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Ho + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoHCO3++ 1.0000 HCO3- + 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6642 -1.6991 -1.9350 -2.3260 + -2.9148 -3.5876 -4.3563 -5.2776 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -304.000 kcal/mol [reported] +* delH0f = -332.100 kcal/mol [reported] +* S0PrTr = -17.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 260.910 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 1.0000 Ho 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoHPO4+ 1.0000 HPO4-- + 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 HoHPO4+ 1.0000 HPO4-- +* 1.0000 Ho+++ +* ref-state data: +* logK = -5.800 [source: 95spa/bru ] +* delG0f = -429.623 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 226.935 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Ho 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoNO3++ 1.0000 Ho+++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.7709 -0.2148 0.2446 0.5067 + 0.5868 0.4719 0.1881 -0.2978 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -188.200 kcal/mol [reported] +* delH0f = -225.600 kcal/mol [reported] +* S0PrTr = -42.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 180.930 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Ho 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HoO+ -2.0000 H+ + 1.0000 H2O 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.4303 16.0438 13.4225 11.1378 + 8.9879 7.3491 6.0344 4.9204 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -196.200 kcal/mol [reported] +* delH0f = -211.400 kcal/mol [reported] +* S0PrTr = 5.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 196.929 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Ho 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HoO2- -4.0000 H+ + 1.0000 Ho+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 37.6536 33.4804 28.9150 24.9648 + 21.3051 18.6021 16.5565 15.0100 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -229.100 kcal/mol [reported] +* delH0f = -240.000 kcal/mol [reported] +* S0PrTr = 30.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 197.937 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 Ho 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HoO2H(aq) -3.0000 H+ + 1.0000 Ho+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.1223 24.5377 20.6936 17.4374 + 14.4829 12.3304 10.6849 9.3489 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -241.300 kcal/mol [reported] +* delH0f = -253.800 kcal/mol [reported] +* S0PrTr = 40.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 181.938 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 Ho 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HoOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.0371 7.7609 6.3199 5.0317 + 3.7872 2.8118 2.0104 1.3220 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -207.500 kcal/mol [reported] +* delH0f = -219.000 kcal/mol [reported] +* S0PrTr = -9.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-sep-1996 +* mol.wt. = 259.902 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Ho 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 HoPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 Ho+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.2782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 HoPO4(aq) 1.0000 Ho+++ +* 1.0000 PO4--- +* ref-state data: +* logK = -12.600 [source: 95spa/bru ] +* delG0f = -422.089 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +HoSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 260.994 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Ho 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 HoSO4+ 1.0000 Ho+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.2845 -3.5697 -3.9956 -4.4773 + -5.0944 -5.7810 -6.6207 -7.7696 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -344.200 kcal/mol [reported] +* delH0f = -381.500 kcal/mol [reported] +* S0PrTr = -17.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Isoleucine(aq) C6H13NO2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 131.175 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 13.0000 H 1.0000 N + 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Isoleucine(aq) -3.0000 O2(g) + -2.0000 NH3(aq) 2.0000 H2O + 3.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 229.4392 208.3670 183.9732 161.5024 + 139.1733 121.3828 106.8555 94.7640 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -82.200 kcal/mol [reported] +* delH0f = -150.900 kcal/mol [reported] +* S0PrTr = 52.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(But)(aq) K(CH3(CH2)2CO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 126.197 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 1.0000 K + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(But)(aq) -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7639 4.8078 4.7480 4.6314 + 4.4756 4.3295 4.1994 4.0917 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -152.161 kcal/mol [reported] +* delH0f = -187.401 kcal/mol [reported] +* S0PrTr = 58.768 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(But)2- K(CH3(CH2)2CO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 213.295 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 1.0000 K + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(But)2- -2.0000 H+ + 1.0000 K+ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.6793 9.9359 9.8955 9.6368 + 9.2081 8.7592 8.3404 8.0007 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -236.375 kcal/mol [reported] +* delH0f = -316.310 kcal/mol [reported] +* S0PrTr = 85.956 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(CH3COO)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 157.188 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 K + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(CH3COO)2- -2.0000 H+ + 1.0000 K+ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.1901 10.2914 10.2782 10.2077 + 10.1229 10.0762 10.0930 10.2242 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -242.990 kcal/mol [reported] +* delH0f = -292.900 kcal/mol [reported] +* S0PrTr = 60.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(For)(aq) K(CHO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 84.116 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 K + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(For)(aq) -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.7896 3.7229 3.6875 3.7122 + 3.8096 3.9560 4.1380 4.3588 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -151.413 kcal/mol [reported] +* delH0f = -161.151 kcal/mol [reported] +* S0PrTr = 48.668 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(For)2- K(CHO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 129.134 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 1.0000 K + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(For)2- -2.0000 H+ + 1.0000 K+ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.7367 7.7757 7.8979 8.1254 + 8.5107 8.9853 9.5531 10.2727 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -234.866 kcal/mol [reported] +* delH0f = -264.561 kcal/mol [reported] +* S0PrTr = 63.193 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(Glyc)(aq) K(CH3OCO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 114.142 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 K + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(Glyc)(aq) -1.0000 H+ + 1.0000 Glycolic_acid(aq) 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.8528 3.8036 3.7186 3.6418 + 3.5842 3.5636 3.5749 3.6236 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -188.721 kcal/mol [reported] +* delH0f = -214.171 kcal/mol [reported] +* S0PrTr = 53.168 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(Glyc)2- K(CH3OCO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 189.186 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 K + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(Glyc)2- -2.0000 H+ + 1.0000 K+ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.6586 7.7471 7.7400 7.6940 + 7.6540 7.6624 7.7438 7.9557 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -309.741 kcal/mol [reported] +* delH0f = -370.519 kcal/mol [reported] +* S0PrTr = 73.335 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(Lac)(aq) K(CH3CH2OCO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 128.169 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 K + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(Lac)(aq) -1.0000 H+ + 1.0000 K+ 1.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.8475 3.8329 3.7502 3.6481 + 3.5411 3.4620 3.4098 3.3893 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -190.081 kcal/mol [reported] +* delH0f = -223.541 kcal/mol [reported] +* S0PrTr = 58.868 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(Lac)2- K(CH3CH2OCO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 217.240 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 K + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(Lac)2- -2.0000 H+ + 1.0000 K+ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.6515 7.7955 7.7436 7.5716 + 7.3244 7.0979 6.9232 6.8442 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -312.475 kcal/mol [reported] +* delH0f = -388.842 kcal/mol [reported] +* S0PrTr = 86.182 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(Pent)(aq) K(CH3(CH2)3CO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 140.224 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 1.0000 K + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(Pent)(aq) -1.0000 H+ + 1.0000 K+ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7505 4.8371 4.7326 4.4980 + 4.1504 3.7912 3.4395 3.1055 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -150.151 kcal/mol [reported] +* delH0f = -193.881 kcal/mol [reported] +* S0PrTr = 65.268 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(Pent)2- K(CH3(CH2)3CO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 241.349 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 10.0000 C 18.0000 H 1.0000 K + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(Pent)2- -2.0000 H+ + 1.0000 K+ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.6715 10.0041 9.8063 9.1982 + 8.2182 7.1592 6.0978 5.0753 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -232.342 kcal/mol [reported] +* delH0f = -328.765 kcal/mol [reported] +* S0PrTr = 100.606 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(Prop)(aq) KCH3CH2CO2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 112.170 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 K + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(Prop)(aq) -1.0000 H+ + 1.0000 K+ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.8623 4.8664 4.7764 4.6467 + 4.4929 4.3597 4.2465 4.1522 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -154.321 kcal/mol [reported] +* delH0f = -182.101 kcal/mol [reported] +* S0PrTr = 53.468 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K(Prop)2- K(CH3CH2CO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 185.241 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 K + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K(Prop)2- -2.0000 H+ + 1.0000 K+ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.8474 10.0429 9.9854 9.7611 + 9.4198 9.0862 8.7994 8.6062 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -240.709 kcal/mol [reported] +* delH0f = -306.125 kcal/mol [reported] +* S0PrTr = 74.011 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +KBr(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 119.002 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Br 1.0000 K +**** + 3 species in aqueous dissociation reaction: + -1.0000 KBr(aq) 1.0000 Br- + 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9473 1.7372 1.4486 1.1355 + 0.7572 0.3700 -0.0623 -0.6130 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -90.010 kcal/mol [reported] +* delH0f = -86.320 kcal/mol [reported] +* S0PrTr = 47.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +KCH3COO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 98.143 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 K + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 KCH3COO(aq) -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.0738 5.0211 4.9215 4.8211 + 4.7282 4.6663 4.6277 4.6083 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -155.420 kcal/mol [reported] +* delH0f = -175.220 kcal/mol [reported] +* S0PrTr = 47.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +KCl(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 74.551 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 K +**** + 3 species in aqueous dissociation reaction: + -1.0000 KCl(aq) 1.0000 Cl- + 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7097 1.4946 1.2163 0.9240 + 0.5747 0.2148 -0.1957 -0.7347 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -96.850 kcal/mol [reported] +* delH0f = -96.810 kcal/mol [reported] +* S0PrTr = 42.250 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +KHPO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 135.078 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 H 1.0000 K 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 KHPO4- 1.0000 HPO4-- + 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.7800 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 KHPO4- -1.0000 HPO4-- +* -1.0000 K+ +* ref-state data: +* logK = 0.780 [source: 89mar/smi ] +* delG0f = -328.884 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +KHSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 136.170 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 H 1.0000 K 4.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 KHSO4(aq) 1.0000 H+ + 1.0000 K+ 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.4353 -0.8136 -1.4786 -2.2935 + -3.3413 -4.4310 -5.6176 -7.0377 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -246.550 kcal/mol [reported] +* delH0f = -270.540 kcal/mol [reported] +* S0PrTr = 56.310 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +KI(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 166.003 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 I 1.0000 K +**** + 3 species in aqueous dissociation reaction: + -1.0000 KI(aq) 1.0000 I- + 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7261 1.5980 1.4035 1.1727 + 0.8701 0.5386 0.1499 -0.3632 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -77.740 kcal/mol [reported] +* delH0f = -71.680 kcal/mol [reported] +* S0PrTr = 49.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +KOH(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-apr-1991 +* mol.wt. = 56.106 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 K 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 KOH(aq) -1.0000 H+ + 1.0000 H2O 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.4600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 KOH(aq) -1.0000 H+ +* 1.0000 H2O 1.0000 K+ +* ref-state data: +* logK = 14.460 [source: 76bae/mes ] +* delG0f = -104.471 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +KP2O7--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-oct-1989 +* mol.wt. = 213.042 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 K 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 KP2O7--- -1.0000 H2O + 1.0000 K+ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8691 1.4286 0.6515 -0.3831 + -1.8708 -3.5517 -5.5229 -8.0431 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -2215.400 kj/mol [reported] +* delG0f = -2215.400 kj/mol [calculated] +* delH0f = -2516.200 kj/mol [reported] +* S0PrTr = 51.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +KSO4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 135.162 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 K 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 KSO4- 1.0000 K+ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.8854 -0.8796 -0.9907 -1.1946 + -1.5202 -1.9189 -2.4160 -3.0860 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -246.640 kcal/mol [reported] +* delH0f = -276.980 kcal/mol [reported] +* S0PrTr = 35.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +La(But)++ La(CH3(CH2)2CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 226.004 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 1.0000 La + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(But)++ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8637 2.2078 2.3971 2.4224 + 2.3121 2.1153 1.8659 1.5869 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -252.198 kcal/mol [reported] +* delH0f = -300.593 kcal/mol [reported] +* S0PrTr = -18.438 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(But)2+ La(CH3(CH2)2CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 313.102 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 1.0000 La + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(But)2+ -2.0000 H+ + 1.0000 La+++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5671 5.1758 5.4279 5.3309 + 4.9299 4.3614 3.6919 2.9640 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -339.359 kcal/mol [reported] +* delH0f = -430.176 kcal/mol [reported] +* S0PrTr = 16.373 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 256.995 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 La + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(CH3COO)2+ -2.0000 H+ + 1.0000 La+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.9048 5.3949 5.7165 5.8464 + 5.8272 5.6888 5.4674 5.1851 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -346.160 kcal/mol [reported] +* delH0f = -407.330 kcal/mol [reported] +* S0PrTr = -10.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 316.039 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 1.0000 La + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(CH3COO)3(aq) -3.0000 H+ + 1.0000 La+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.7665 8.5982 9.2339 9.6067 + 9.7926 9.7871 9.6442 9.3960 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -436.550 kcal/mol [reported] +* delH0f = -527.920 kcal/mol [reported] +* S0PrTr = 2.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 258.924 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 1.0000 La 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(CO3)2- -2.0000 H+ + 1.0000 La+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.8576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 La(CO3)2- 1.0000 La+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -11.800 [source: 95spa/bru ] +* delG0f = -432.480 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(For)++ La(CHO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 183.923 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 La + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(For)++ -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.8894 1.1230 1.3366 1.5039 + 1.6501 1.7523 1.8256 1.8888 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -251.450 kcal/mol [reported] +* delH0f = -274.343 kcal/mol [reported] +* S0PrTr = -28.538 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(For)2+ La(CHO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 228.941 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 1.0000 La + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(For)2+ -2.0000 H+ + 1.0000 La+++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.6032 3.0163 3.4564 3.8689 + 4.3046 4.6758 4.9971 5.3001 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -337.849 kcal/mol [reported] +* delH0f = -378.757 kcal/mol [reported] +* S0PrTr = -7.498 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 330.864 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 1.0000 La 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 La(HPO4)2- 1.0000 La+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 La(HPO4)2- 1.0000 La+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -8.400 [source: 95spa/bru ] +* delG0f = -696.080 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 328.848 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 La 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(PO4)2--- -2.0000 H+ + 1.0000 La+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.0437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 La(PO4)2--- 1.0000 La+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -17.600 [source: 95spa/bru ] +* delG0f = -675.011 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(Pent)++ La(CH3(CH2)3CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 240.031 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 1.0000 La + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(Pent)++ -1.0000 H+ + 1.0000 La+++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8502 2.2371 2.3816 2.2885 + 1.9843 1.5699 1.0916 0.5763 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -250.188 kcal/mol [reported] +* delH0f = -307.073 kcal/mol [reported] +* S0PrTr = -11.938 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(Pent)2+ La(CH3(CH2)3CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 341.156 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 10.0000 C 18.0000 H 1.0000 La + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(Pent)2+ -2.0000 H+ + 1.0000 La+++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5744 5.2447 5.3230 4.8616 + 3.8944 2.7054 1.3904 -0.0026 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -335.325 kcal/mol [reported] +* delH0f = -442.418 kcal/mol [reported] +* S0PrTr = 31.735 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(Prop)++ La(CH3CH2CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 211.977 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 La + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(Prop)++ -1.0000 H+ + 1.0000 La+++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.0820 2.3764 2.5239 2.5259 + 2.4090 2.2206 1.9873 1.7239 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -254.208 kcal/mol [reported] +* delH0f = -295.142 kcal/mol [reported] +* S0PrTr = -23.738 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(Prop)2+ La(CH3CH2CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 285.048 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 La + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(Prop)2+ -2.0000 H+ + 1.0000 La+++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.9420 5.4829 5.7103 5.6406 + 5.3202 4.8605 4.3132 3.7070 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -343.420 kcal/mol [reported] +* delH0f = -419.891 kcal/mol [reported] +* S0PrTr = 3.847 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 331.033 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 La 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 La(SO4)2- 1.0000 La+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 La(SO4)2- 1.0000 La+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -5.100 [source: 95spa/bru ] +* delG0f = -526.818 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La2(OH)2++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 311.826 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 2.0000 H 2.0000 La 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La2(OH)2++++ -2.0000 H+ + 2.0000 H2O 2.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 22.9902 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 La2(OH)2++++ 2.0000 La+++ +* 2.0000 OH- +* ref-state data: +* logK = -5.000 [source: 95spa/bru ] +* delG0f = -410.011 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +La5(OH)9(6+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 847.594 g/mol +* DHazero = 6.0 + charge = 6.0 +**** + 3 element(s): + 9.0000 H 5.0000 La 9.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La5(OH)9(6+) -9.0000 H+ + 5.0000 La+++ 9.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 71.1557 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 La5(OH)9(6+) 5.0000 La+++ +* 9.0000 OH- +* ref-state data: +* logK = -54.800 [source: 95spa/bru ] +* delG0f = -1233.116 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 197.950 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 La + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LaCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9393 2.2063 2.3783 2.4411 + 2.4174 2.3282 2.1952 2.0305 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -255.750 kcal/mol [reported] +* delH0f = -288.710 kcal/mol [reported] +* S0PrTr = -29.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 198.915 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 La 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LaCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2078 3.2120 3.2584 3.3375 + 3.4319 3.4797 3.4292 3.1826 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -299.900 kcal/mol [reported] +* delH0f = -313.100 kcal/mol [reported] +* S0PrTr = -44.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 174.358 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 La +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaCl++ 1.0000 Cl- + 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1428 -0.3086 -0.6422 -1.0844 + -1.6879 -2.3436 -3.0759 -3.9546 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -195.800 kcal/mol [reported] +* delH0f = -206.100 kcal/mol [reported] +* S0PrTr = -25.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 209.811 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 La +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaCl2+ 1.0000 La+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2679 0.0425 -0.4154 -1.0309 + -1.8935 -2.8672 -4.0076 -5.4556 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -226.700 kcal/mol [reported] +* delH0f = -244.900 kcal/mol [reported] +* S0PrTr = -9.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 245.264 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 La +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaCl3(aq) 1.0000 La+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5199 0.3936 0.0808 -0.3841 + -1.1060 -2.0153 -3.2022 -4.8809 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -257.600 kcal/mol [reported] +* delH0f = -286.400 kcal/mol [reported] +* S0PrTr = -3.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 280.716 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 La +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaCl4- 1.0000 La+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.6732 0.8180 0.9360 0.9713 + 0.8563 0.5260 -0.1066 -1.2495 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -288.400 kcal/mol [reported] +* delH0f = -331.200 kcal/mol [reported] +* S0PrTr = -7.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 157.904 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 La +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaF++ 1.0000 F- + 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.4954 -3.8556 -4.4171 -5.0669 + -5.8759 -6.6998 -7.5802 -8.5962 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -236.600 kcal/mol [reported] +* delH0f = -243.400 kcal/mol [reported] +* S0PrTr = -16.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 176.902 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 La +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaF2+ 1.0000 La+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.4627 -6.6850 -7.1521 -7.7771 + -8.6495 -9.6375 -10.8045 -12.2959 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -307.800 kcal/mol [reported] +* delH0f = -325.200 kcal/mol [reported] +* S0PrTr = -12.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 195.901 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 La +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaF3(aq) 1.0000 La+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.8062 -8.7081 -8.7878 -9.0467 + -9.5725 -10.3426 -11.4447 -13.0905 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -377.900 kcal/mol [reported] +* delH0f = -410.200 kcal/mol [reported] +* S0PrTr = -22.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 214.899 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 F 1.0000 La +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaF4- 1.0000 La+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.0700 -10.3647 -9.6432 -9.0693 + -8.6603 -8.5876 -8.9184 -9.8618 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -447.500 kcal/mol [reported] +* delH0f = -500.100 kcal/mol [reported] +* S0PrTr = -50.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 235.893 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 1.0000 La 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 LaH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.1687 -9.7417 -9.5569 -9.6688 + -10.1094 -10.8011 -11.7418 -13.0334 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -437.600 kcal/mol [reported] +* delH0f = -482.800 kcal/mol [reported] +* S0PrTr = -30.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 199.923 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 La + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaHCO3++ 1.0000 HCO3- + 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.9595 -1.9923 -2.2146 -2.5824 + -3.1348 -3.7653 -4.4866 -5.3584 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -307.000 kcal/mol [reported] +* delH0f = -332.900 kcal/mol [reported] +* S0PrTr = -13.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 234.885 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 1.0000 La 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaHPO4+ 1.0000 HPO4-- + 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 LaHPO4+ 1.0000 HPO4-- +* 1.0000 La+++ +* ref-state data: +* logK = -5.100 [source: 95spa/bru ] +* delG0f = -431.268 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.910 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 La 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaNO3++ 1.0000 La+++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.1262 -0.5813 -0.1236 0.1477 + 0.2499 0.1655 -0.0812 -0.5259 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -191.300 kcal/mol [reported] +* delH0f = -226.000 kcal/mol [reported] +* S0PrTr = -37.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 154.905 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 La 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LaO+ -2.0000 H+ + 1.0000 H2O 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.7703 18.1696 15.3018 12.7924 + 10.4238 8.6167 7.1711 5.9518 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -195.900 kcal/mol [reported] +* delH0f = -208.900 kcal/mol [reported] +* S0PrTr = 9.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 170.904 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 La 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LaO2- -4.0000 H+ + 1.0000 La+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 45.6878 40.8105 35.4449 30.7724 + 26.4124 23.1680 20.6941 18.7991 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -221.700 kcal/mol [reported] +* delH0f = -230.200 kcal/mol [reported] +* S0PrTr = 33.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 171.912 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 La 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LaO2H(aq) -3.0000 H+ + 1.0000 La+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 31.8305 27.9095 23.6884 20.0972 + 16.8250 14.4352 12.6109 11.1377 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -239.300 kcal/mol [reported] +* delH0f = -249.500 kcal/mol [reported] +* S0PrTr = 44.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 155.913 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 La 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LaOH++ -1.0000 H+ + 1.0000 H2O 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.0127 8.6405 7.0882 5.6981 + 4.3552 3.3062 2.4502 1.7202 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -208.900 kcal/mol [reported] +* delH0f = -218.200 kcal/mol [reported] +* S0PrTr = -6.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 233.877 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 La 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 LaPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 La+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.3618 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 LaPO4(aq) 1.0000 La+++ +* 1.0000 PO4--- +* ref-state data: +* logK = -10.960 [source: 95spa/bru ] +* delG0f = -422.452 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LaSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 234.969 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 La 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaSO4+ 1.0000 La+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.3854 -3.6430 -4.0235 -4.4471 + -4.9844 -5.5852 -6.3336 -7.3883 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -346.900 kcal/mol [reported] +* delH0f = -382.600 kcal/mol [reported] +* S0PrTr = -16.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Lactate C3H5O3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 89.071 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 C 5.0000 H 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Lactate -1.0000 H+ + 1.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.8960 3.8629 3.9171 4.0625 + 4.3261 4.6643 5.0887 5.6629 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -122.530 kcal/mol [reported] +* delH0f = -164.070 kcal/mol [reported] +* S0PrTr = 31.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Leucine(aq) C6H13NO2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 131.175 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 13.0000 H 1.0000 N + 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Leucine(aq) -3.0000 O2(g) + -2.0000 NH3(aq) 2.0000 H2O + 3.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 229.5701 208.5136 184.1299 161.6598 + 139.3222 121.5174 106.9734 94.8658 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -82.000 kcal/mol [reported] +* delH0f = -151.070 kcal/mol [reported] +* S0PrTr = 51.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Leucylglycine(aq) C8H16N2O3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 188.227 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 16.0000 H 2.0000 N + 3.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Leucylglycine(aq) -3.0000 O2(g) + -2.0000 NH3(aq) 1.0000 H2O + 4.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 232.1857 210.9401 186.2648 163.4647 + 140.7370 122.5689 107.6842 95.2496 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 92sho ] +* delG0f = -110.620 kcal/mol [reported] +* delH0f = -202.660 kcal/mol [reported] +* S0PrTr = 72.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Li(CH3COO)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 125.030 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Li + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Li(CH3COO)2- -2.0000 H+ + 1.0000 Li+ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.7564 9.2674 9.6297 9.8212 + 9.9149 9.9497 9.9962 10.1458 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -246.810 kcal/mol [reported] +* delH0f = -304.670 kcal/mol [reported] +* S0PrTr = 25.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +LiCH3COO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 65.986 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Li + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LiCH3COO(aq) -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Li+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3117 4.4589 4.5537 4.6010 + 4.6209 4.6170 4.5952 4.5568 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -158.610 kcal/mol [reported] +* delH0f = -184.240 kcal/mol [reported] +* S0PrTr = 19.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +LiCl(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 42.394 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Li +**** + 3 species in aqueous dissociation reaction: + -1.0000 LiCl(aq) 1.0000 Cl- + 1.0000 Li+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.5527 1.5115 1.3820 1.1813 + 0.8737 0.5003 0.0329 -0.6074 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -99.250 kcal/mol [reported] +* delH0f = -105.680 kcal/mol [reported] +* S0PrTr = 13.140 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +LiOH(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 31-jan-1990 +* mol.wt. = 23.948 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 Li 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LiOH(aq) -1.0000 H+ + 1.0000 H2O 1.0000 Li+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 13.6400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 LiOH(aq) -1.0000 H2O +* -1.0000 Li+ 1.0000 H+ +* ref-state data: +* logK = -13.640 [source: 76bae/mes ] +* delG0f = -108.012 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +LiSO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 22-jan-1985 +* mol.wt. = 103.005 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Li 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 LiSO4- 1.0000 Li+ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.7700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 LiSO4- -1.0000 Li+ +* -1.0000 SO4-- +* ref-state data: +* logK = 0.770 [source: 82mar/smi ] +* delG0f = -248.913 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Lu(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 293.056 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Lu + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Lu(CH3COO)2+ -2.0000 H+ + 1.0000 Lu+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.2068 4.9625 5.5467 5.8789 + 6.0201 5.9763 5.8061 5.5433 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -342.150 kcal/mol [reported] +* delH0f = -409.310 kcal/mol [reported] +* S0PrTr = -31.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Lu(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 352.101 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 1.0000 Lu + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Lu(CH3COO)3(aq) -3.0000 H+ + 1.0000 Lu+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.1210 8.3489 9.3611 10.0063 + 10.3830 10.4597 10.3258 10.0384 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -432.290 kcal/mol [reported] +* delH0f = -531.620 kcal/mol [reported] +* S0PrTr = -25.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Lu(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-aug-1996 +* mol.wt. = 294.985 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 1.0000 Lu 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Lu(CO3)2- -2.0000 H+ + 1.0000 Lu+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.8576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Lu(CO3)2- 1.0000 Lu+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -13.800 [source: 95spa/bru ] +* delG0f = -430.609 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Lu(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-aug-1996 +* mol.wt. = 366.926 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 1.0000 Lu 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Lu(HPO4)2- 1.0000 Lu+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Lu(HPO4)2- 1.0000 Lu+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -10.300 [source: 95spa/bru ] +* delG0f = -694.072 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Lu(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-aug-1996 +* mol.wt. = 364.910 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Lu 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Lu(PO4)2--- -2.0000 H+ + 1.0000 Lu+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.7437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Lu(PO4)2--- 1.0000 Lu+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -21.900 [source: 95spa/bru ] +* delG0f = -676.277 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Lu(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-aug-1996 +* mol.wt. = 367.094 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Lu 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Lu(SO4)2- 1.0000 Lu+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Lu(SO4)2- 1.0000 Lu+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -5.300 [source: 95spa/bru ] +* delG0f = -522.491 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 234.012 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Lu + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LuCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Lu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7262 2.1037 2.3858 2.5340 + 2.5779 2.5276 2.4137 2.2541 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -251.290 kcal/mol [reported] +* delH0f = -288.534 kcal/mol [reported] +* S0PrTr = -45.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 234.976 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Lu 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LuCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 Lu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8789 2.0392 2.2630 2.5019 + 2.7501 2.9146 2.9514 2.7644 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -296.900 kcal/mol [reported] +* delH0f = -314.100 kcal/mol [reported] +* S0PrTr = -57.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 210.420 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Lu +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuCl++ 1.0000 Cl- + 1.0000 Lu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2081 0.0579 -0.2746 -0.7311 + -1.3659 -2.0618 -2.8403 -3.7681 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -190.700 kcal/mol [reported] +* delH0f = -204.600 kcal/mol [reported] +* S0PrTr = -38.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 245.872 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Lu +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuCl2+ 1.0000 Lu+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.7799 0.6289 0.2141 -0.4001 + -1.3012 -2.3394 -3.5597 -5.0970 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -221.300 kcal/mol [reported] +* delH0f = -244.000 kcal/mol [reported] +* S0PrTr = -26.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 281.325 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Lu +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuCl3(aq) 1.0000 Lu+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.1525 1.1999 1.0080 0.5822 + -0.1786 -1.1869 -2.5112 -4.3500 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -251.900 kcal/mol [reported] +* delH0f = -286.846 kcal/mol [reported] +* S0PrTr = -25.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 316.778 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Lu +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuCl4- 1.0000 Lu+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.2838 1.7710 2.1567 2.3255 + 2.2284 1.8200 1.0524 -0.2645 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -282.500 kcal/mol [reported] +* delH0f = -333.800 kcal/mol [reported] +* S0PrTr = -37.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 193.965 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Lu +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuF++ 1.0000 F- + 1.0000 Lu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.4666 -4.8085 -5.3657 -6.0274 + -6.8665 -7.7318 -8.6619 -9.7310 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -233.300 kcal/mol [reported] +* delH0f = -241.900 kcal/mol [reported] +* S0PrTr = -23.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 212.964 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Lu +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuF2+ 1.0000 Lu+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.3230 -8.4442 -8.8377 -9.4339 + -10.3201 -11.3564 -12.5942 -14.1699 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -305.600 kcal/mol [reported] +* delH0f = -324.800 kcal/mol [reported] +* S0PrTr = -19.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 231.962 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 Lu +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuF3(aq) 1.0000 Lu+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.4184 -11.0999 -11.0052 -11.1760 + -11.6926 -12.5236 -13.7325 -15.5130 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -376.563 kcal/mol [reported] +* delH0f = -411.300 kcal/mol [reported] +* S0PrTr = -31.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 250.961 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 F 1.0000 Lu +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuF4- 1.0000 Lu+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -14.4157 -13.2967 -12.2254 -11.4440 + -10.9472 -10.9036 -11.3392 -12.4470 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -446.900 kcal/mol [reported] +* delH0f = -503.800 kcal/mol [reported] +* S0PrTr = -66.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 271.954 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 1.0000 Lu 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 LuH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Lu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.1159 -9.5950 -9.3195 -9.3636 + -9.7539 -10.4203 -11.3528 -12.6485 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -432.800 kcal/mol [reported] +* delH0f = -482.400 kcal/mol [reported] +* S0PrTr = -46.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 235.984 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Lu + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuHCO3++ 1.0000 HCO3- + 1.0000 Lu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.9806 -1.9190 -2.0496 -2.3490 + -2.8505 -3.4552 -4.1674 -5.0399 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -302.300 kcal/mol [reported] +* delH0f = -332.400 kcal/mol [reported] +* S0PrTr = -29.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-aug-1996 +* mol.wt. = 270.946 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 1.0000 Lu 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuHPO4+ 1.0000 HPO4-- + 1.0000 Lu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 LuHPO4+ 1.0000 HPO4-- +* 1.0000 Lu+++ +* ref-state data: +* logK = -6.000 [source: 95spa/bru ] +* delG0f = -427.895 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 236.972 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Lu 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuNO3++ 1.0000 Lu+++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.3293 -0.5813 0.0929 0.5469 + 0.8137 0.8461 0.6833 0.2963 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -186.700 kcal/mol [reported] +* delH0f = -227.300 kcal/mol [reported] +* S0PrTr = -58.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 190.966 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Lu 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LuO+ -2.0000 H+ + 1.0000 H2O 1.0000 Lu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.5428 15.3108 12.8355 10.6566 + 8.5840 6.9860 5.6912 4.5861 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -195.200 kcal/mol [reported] +* delH0f = -212.400 kcal/mol [reported] +* S0PrTr = -6.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 206.966 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Lu 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LuO2- -4.0000 H+ + 1.0000 Lu+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 35.8371 31.9411 27.6277 23.8490 + 20.2994 17.6374 15.5936 14.0315 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -229.200 kcal/mol [reported] +* delH0f = -242.700 kcal/mol [reported] +* S0PrTr = 15.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 207.974 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 Lu 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LuO2H(aq) -3.0000 H+ + 1.0000 Lu+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 27.2808 23.8780 20.1737 16.9835 + 14.0294 11.8227 10.0900 8.6471 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -240.200 kcal/mol [reported] +* delH0f = -255.100 kcal/mol [reported] +* S0PrTr = 27.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 191.974 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 Lu 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LuOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Lu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.8085 7.6143 6.2380 4.9832 + 3.7464 2.7580 1.9331 1.2165 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -205.700 kcal/mol [reported] +* delH0f = -219.000 kcal/mol [reported] +* S0PrTr = -21.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-aug-1996 +* mol.wt. = 269.938 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Lu 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 LuPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 Lu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.6782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 LuPO4(aq) 1.0000 Lu+++ +* 1.0000 PO4--- +* ref-state data: +* logK = -13.000 [source: 95spa/bru ] +* delG0f = -420.635 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +LuSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 271.031 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Lu 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 LuSO4+ 1.0000 Lu+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.3013 -3.5697 -3.9781 -4.4452 + -5.0476 -5.7209 -6.5466 -7.6812 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -342.200 kcal/mol [reported] +* delH0f = -380.630 kcal/mol [reported] +* S0PrTr = -26.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Malonate C3H2O4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 102.046 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 3.0000 C 2.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Malonate -2.0000 H+ + -1.0000 H2O 1.0000 O2(g) + 1.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -64.2217 -57.4001 -49.3024 -41.5987 + -33.6209 -26.9216 -21.0752 -15.6979 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -163.760 kcal/mol [reported] +* delH0f = -209.000 kcal/mol [reported] +* S0PrTr = 12.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Methanamine(aq) CH3NH2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 31.057 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 5.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 Methanamine(aq) 0.5000 Ethanamine(aq) + 0.5000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.0828 3.7248 3.3150 2.9398 + 2.5681 2.2719 2.0293 1.8252 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 5.040 kcal/mol [reported] +* delH0f = -16.320 kcal/mol [reported] +* S0PrTr = 30.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Methanol(aq) CH3OH + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 32.042 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 4.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Methanol(aq) 0.5000 Ethanol(aq) + 0.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.4884 5.8339 5.0877 4.4076 + 3.7375 3.2069 2.7745 2.4115 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -42.050 kcal/mol [reported] +* delH0f = -58.870 kcal/mol [reported] +* S0PrTr = 32.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Methionine(aq) C5H11NO2S + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 149.214 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 5.0000 C 11.0000 H 1.0000 N + 2.0000 O 1.0000 S +**** + 7 species in aqueous dissociation reaction: + -1.0000 Methionine(aq) -1.7500 O2(g) + -1.5000 NH3(aq) 0.5000 H2O + 1.0000 H+ 1.0000 HS- + 2.5000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 95.1347 85.9482 75.1692 65.0951 + 54.9102 46.6165 39.6496 33.5847 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -120.200 kcal/mol [reported] +* delH0f = -177.600 kcal/mol [reported] +* S0PrTr = 65.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Ala)+ Mg(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 112.391 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 6.0000 H 1.0000 Mg + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.1074 8.4047 7.4110 6.3636 + 5.1983 4.1652 3.2341 2.3909 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -185.839 kcal/mol [reported] +* delH0f = -231.745 kcal/mol [reported] +* S0PrTr = 7.968 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Ala)2(aq) Mg(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.477 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 12.0000 H 1.0000 Mg + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Ala)2(aq) -2.0000 H+ + 1.0000 Mg++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.8476 17.4998 15.5229 13.3856 + 10.9638 8.7931 6.8306 5.0540 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -262.231 kcal/mol [reported] +* delH0f = -352.641 kcal/mol [reported] +* S0PrTr = 44.042 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(But)+ Mg(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 111.403 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 1.0000 Mg + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.0466 4.2778 4.3500 4.2841 + 4.1025 3.8646 3.5931 3.3049 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -193.879 kcal/mol [reported] +* delH0f = -240.741 kcal/mol [reported] +* S0PrTr = -3.482 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(But)2(aq) Mg(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 198.502 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 1.0000 Mg + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(But)2(aq) -2.0000 H+ + 1.0000 Mg++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.4301 8.9654 9.0934 8.8537 + 8.2887 7.5774 6.7877 5.9619 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -278.694 kcal/mol [reported] +* delH0f = -370.578 kcal/mol [reported] +* S0PrTr = 22.608 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 142.394 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Mg + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(CH3COO)2(aq) -2.0000 H+ + 1.0000 Mg++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.9530 7.4730 7.7889 7.8825 + 7.7977 7.5825 7.2782 6.9085 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -287.830 kcal/mol [reported] +* delH0f = -349.260 kcal/mol [reported] +* S0PrTr = -1.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(For)+ Mg(CHO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 69.323 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Mg + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(For)+ -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.1226 2.3229 2.5108 2.6704 + 2.8274 2.9536 3.0575 3.1554 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -194.318 kcal/mol [reported] +* delH0f = -215.678 kcal/mol [reported] +* S0PrTr = -13.582 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(For)2(aq) Mg(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 114.340 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 1.0000 Mg + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(For)2(aq) -2.0000 H+ + 1.0000 Mg++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7308 5.2058 5.6770 6.0869 + 6.4908 6.8129 7.0750 7.3113 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -279.367 kcal/mol [reported] +* delH0f = -321.177 kcal/mol [reported] +* S0PrTr = -0.709 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Gly)+ Mg(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 98.364 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 4.0000 H 1.0000 Mg + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Gly)+ -1.0000 H+ + 1.0000 Glycine(aq) 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.8710 6.3280 5.5659 4.7632 + 3.8667 3.0657 2.3357 1.6663 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -188.490 kcal/mol [reported] +* delH0f = -225.174 kcal/mol [reported] +* S0PrTr = 6.198 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Gly)2(aq) Mg(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 172.424 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 8.0000 H 1.0000 Mg + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Gly)2(aq) -2.0000 H+ + 1.0000 Mg++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.1084 13.0966 11.6421 10.0841 + 8.3247 6.7459 5.3108 4.0017 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -267.874 kcal/mol [reported] +* delH0f = -340.003 kcal/mol [reported] +* S0PrTr = 39.956 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Glyc)+ Mg(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 99.349 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Mg + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Glyc)+ -1.0000 H+ + 1.0000 Glycolic_acid(aq) 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4370 2.5039 2.4692 2.3683 + 2.2110 2.0396 1.8609 1.6881 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -231.489 kcal/mol [reported] +* delH0f = -266.450 kcal/mol [reported] +* S0PrTr = -2.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Glyc)2(aq) Mg(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 174.393 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Mg + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Glyc)2(aq) -2.0000 H+ + 1.0000 Mg++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.0501 5.3671 5.4706 5.3900 + 5.1577 4.8526 4.5084 4.1593 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -353.983 kcal/mol [reported] +* delH0f = -424.040 kcal/mol [reported] +* S0PrTr = 18.948 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Lac)+ Mg(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 113.376 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 Mg + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Lac)+ -1.0000 H+ + 1.0000 Lactic_acid(aq) 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4737 2.4930 2.3659 2.1527 + 1.8580 1.5544 1.2462 0.9420 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -232.904 kcal/mol [reported] +* delH0f = -274.593 kcal/mol [reported] +* S0PrTr = 8.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Lac)2(aq) Mg(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 202.447 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 Mg + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Lac)2(aq) -2.0000 H+ + 1.0000 Mg++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.0745 5.3356 5.2664 4.9439 + 4.3937 3.7734 3.1219 2.4699 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -356.826 kcal/mol [reported] +* delH0f = -440.700 kcal/mol [reported] +* S0PrTr = 37.734 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Pent)+ Mg(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 125.430 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 1.0000 Mg + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Pent)+ -1.0000 H+ + 1.0000 Mg++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3059 4.5571 4.5582 4.3499 + 3.9508 3.4767 2.9608 2.4229 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -191.528 kcal/mol [reported] +* delH0f = -246.880 kcal/mol [reported] +* S0PrTr = 3.018 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Pent)2(aq) Mg(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 226.556 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 18.0000 H 1.0000 Mg + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Pent)2(aq) -2.0000 H+ + 1.0000 Mg++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.9215 9.4844 9.3995 8.7607 + 7.5993 6.2508 4.8137 3.3396 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -274.046 kcal/mol [reported] +* delH0f = -382.313 kcal/mol [reported] +* S0PrTr = 37.615 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Prop)+ Mg(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 97.377 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 Mg + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Prop)+ -1.0000 H+ + 1.0000 Mg++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.9705 4.1767 4.2354 4.1720 + 4.0092 3.7995 3.5600 3.3007 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -196.257 kcal/mol [reported] +* delH0f = -235.660 kcal/mol [reported] +* S0PrTr = -8.782 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(Prop)2(aq) Mg(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 170.448 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 Mg + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg(Prop)2(aq) -2.0000 H+ + 1.0000 Mg++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.2652 8.7726 8.9216 8.7502 + 8.3030 7.7244 7.0680 6.3616 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -283.437 kcal/mol [reported] +* delH0f = -360.889 kcal/mol [reported] +* S0PrTr = 10.373 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg4(OH)4++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 165.249 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 4.0000 H 4.0000 Mg 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mg4(OH)4++++ -4.0000 H+ + 4.0000 H2O 4.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 39.7500 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Mg4(OH)4++++ -4.0000 H2O +* -4.0000 Mg++ 4.0000 H+ +* ref-state data: +* logK = -39.750 [source: 76bae/mes ] +* delG0f = -606.542 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MgB(OH)4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-apr-1989 +* mol.wt. = 103.145 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 B 4.0000 H 1.0000 Mg + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 MgB(OH)4+ -1.0000 H+ + 1.0000 B(OH)3(aq) 1.0000 H2O + 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.3467 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80bas ] +* delG0f = -386.710 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MgCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 17-mar-1993 +* mol.wt. = 83.350 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Mg + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MgCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2818 3.4781 3.5813 3.5970 + 3.5449 3.4478 3.3186 3.1657 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -198.520 kcal/mol [reported] +* delH0f = -229.480 kcal/mol [reported] +* S0PrTr = -13.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MgCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 84.314 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 1.0000 Mg 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MgCO3(aq) -1.0000 H+ + 1.0000 HCO3- 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.7399 7.3499 6.9262 6.5632 + 6.2045 5.8725 5.4900 4.9530 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -238.760 kcal/mol [reported] +* delH0f = -270.570 kcal/mol [reported] +* S0PrTr = -24.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MgCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 59.758 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Mg +**** + 3 species in aqueous dissociation reaction: + -1.0000 MgCl+ 1.0000 Cl- + 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.0494 0.1349 0.0548 -0.1820 + -0.6068 -1.1389 -1.7843 -2.6016 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -139.700 kcal/mol [reported] +* delH0f = -151.440 kcal/mol [reported] +* S0PrTr = -20.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MgF+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 43.303 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 F 1.0000 Mg +**** + 3 species in aqueous dissociation reaction: + -1.0000 MgF+ 1.0000 F- + 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.3868 -1.3524 -1.4780 -1.7390 + -2.1679 -2.6884 -3.3159 -4.1169 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -177.690 kcal/mol [reported] +* delH0f = -190.950 kcal/mol [reported] +* S0PrTr = -28.070 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MgH2PO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-nov-1993 +* mol.wt. = 121.292 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 H 1.0000 Mg 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 MgH2PO4+ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.6600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MgH2PO4+ -1.0000 H+ +* -1.0000 HPO4-- -1.0000 Mg++ +* ref-state data: +* logK = 1.660 [source: 89mar/smi ] +* delG0f = -371.080 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MgHCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 85.322 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Mg + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 MgHCO3+ 1.0000 HCO3- + 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.0798 -1.0357 -1.1638 -1.4355 + -1.8804 -2.4146 -3.0493 -3.8424 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -250.200 kcal/mol [reported] +* delH0f = -275.750 kcal/mol [reported] +* S0PrTr = -3.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MgHPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-aug-1983 +* mol.wt. = 120.284 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 H 1.0000 Mg 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 MgHPO4(aq) 1.0000 HPO4-- + 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.9100 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MgHPO4(aq) -1.0000 HPO4-- +* -1.0000 Mg++ +* ref-state data: +* logK = 2.910 [source: 76smi/mar ] +* delG0f = -372.785 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MgP2O7-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-oct-1989 +* mol.wt. = 198.248 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 Mg 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 MgP2O7-- -1.0000 H2O + 1.0000 Mg++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.9077 -3.4727 -4.2173 -4.9511 + -5.8304 -6.7357 -7.7933 -9.3322 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -2414.900 kj/mol [reported] +* delG0f = -2414.900 kj/mol [calculated] +* delH0f = -2725.900 kj/mol [reported] +* S0PrTr = -79.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +MgPO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 119.276 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Mg 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 MgPO4- -1.0000 H+ + 1.0000 HPO4-- 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.7328 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MgPO4- -1.0000 Mg++ +* -1.0000 PO4--- +* ref-state data: +* logK = 6.589 [source: 74tru/jon ] +* delG0f = -360.994 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MgSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-jun-1984 +* mol.wt. = 120.369 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Mg 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 MgSO4(aq) 1.0000 Mg++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.1387 -2.4117 -2.8370 -3.3473 + -4.0727 -4.9554 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82mar/smi ] +* delG0f = -1212.210 kj/mol [reported] +* delG0f = -1212.210 kj/mol [calculated] +* delH0f = -1356.000 kj/mol [reported] +* S0PrTr = -7.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Ala)+ Mn(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 143.024 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 6.0000 H 1.0000 Mn + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.8219 7.1248 6.1341 5.0804 + 3.8940 2.8272 1.8493 0.9409 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -133.580 kcal/mol [reported] +* delH0f = -173.180 kcal/mol [reported] +* S0PrTr = 28.965 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Ala)2(aq) Mn(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 231.110 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 12.0000 H 1.0000 Mn + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Ala)2(aq) -2.0000 H+ + 1.0000 Mn++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.0073 14.6792 12.7153 10.5768 + 8.1387 5.9432 3.9525 2.1462 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -212.074 kcal/mol [reported] +* delH0f = -294.245 kcal/mol [reported] +* S0PrTr = 71.520 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(But)+ Mn(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 142.036 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 1.0000 Mn + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.4267 3.6079 3.6189 3.4881 + 3.2280 2.9114 2.5581 2.1810 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -140.788 kcal/mol [reported] +* delH0f = -181.344 kcal/mol [reported] +* S0PrTr = 17.515 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(But)2(aq) Mn(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 229.135 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 1.0000 Mn + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(But)2(aq) -2.0000 H+ + 1.0000 Mn++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.3260 7.7354 7.7093 7.3158 + 6.5844 5.7298 4.8162 3.8816 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -226.367 kcal/mol [reported] +* delH0f = -310.012 kcal/mol [reported] +* S0PrTr = 50.086 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 173.027 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Mn + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(CH3COO)2(aq) -2.0000 H+ + 1.0000 Mn++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.1298 7.4547 7.5369 7.4041 + 7.0813 6.6664 6.1925 5.6763 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -233.850 kcal/mol [reported] +* delH0f = -287.670 kcal/mol [reported] +* S0PrTr = 24.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(CH3COO)3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 232.072 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 1.0000 Mn + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(CH3COO)3- -3.0000 H+ + 1.0000 Mn++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.1536 11.8747 12.2082 12.1567 + 11.7954 11.2872 10.7391 10.2606 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -322.580 kcal/mol [reported] +* delH0f = -408.280 kcal/mol [reported] +* S0PrTr = 31.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(For)+ Mn(CHO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 99.956 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Mn + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(For)+ -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9396 2.0532 2.1379 2.1942 + 2.2349 2.2528 2.2523 2.2468 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -140.681 kcal/mol [reported] +* delH0f = -155.735 kcal/mol [reported] +* S0PrTr = 7.415 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(For)2(aq) Mn(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 144.974 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 1.0000 Mn + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(For)2(aq) -2.0000 H+ + 1.0000 Mn++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.4347 4.7162 4.9555 5.1406 + 5.3082 5.4318 5.5253 5.6161 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -226.030 kcal/mol [reported] +* delH0f = -259.601 kcal/mol [reported] +* S0PrTr = 26.769 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Gly)+ Mn(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 128.997 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 4.0000 H 1.0000 Mn + 1.0000 N 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Gly)+ -1.0000 H+ + 1.0000 Glycine(aq) 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.7097 6.1184 5.2972 4.4317 + 3.4592 2.5824 1.7736 1.0165 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -134.771 kcal/mol [reported] +* delH0f = -165.803 kcal/mol [reported] +* S0PrTr = 25.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Gly)2(aq) Mn(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 203.057 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 8.0000 H 1.0000 Mn + 2.0000 N 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Gly)2(aq) -2.0000 H+ + 1.0000 Mn++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.1037 12.9266 11.2726 9.5193 + 7.5528 5.7984 4.2134 2.7740 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -214.101 kcal/mol [reported] +* delH0f = -278.847 kcal/mol [reported] +* S0PrTr = 64.561 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Glyc)+ Mn(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 129.982 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Mn + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Glyc)+ -1.0000 H+ + 1.0000 Glycolic_acid(aq) 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.1316 2.2518 2.2746 2.2178 + 2.0909 1.9301 1.7466 1.5551 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -177.828 kcal/mol [reported] +* delH0f = -208.594 kcal/mol [reported] +* S0PrTr = 11.915 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Glyc)2(aq) Mn(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 205.026 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Mn + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Glyc)2(aq) -2.0000 H+ + 1.0000 Mn++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.9615 5.2373 5.2840 5.1384 + 4.8270 4.4476 4.0351 3.6233 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -300.155 kcal/mol [reported] +* delH0f = -364.736 kcal/mol [reported] +* S0PrTr = 37.157 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Lac)+ Mn(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 144.009 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 Mn + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Lac)+ -1.0000 H+ + 1.0000 Lactic_acid(aq) 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.2919 2.4328 2.4419 2.3449 + 2.1524 1.9176 1.6539 1.3733 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -178.981 kcal/mol [reported] +* delH0f = -217.756 kcal/mol [reported] +* S0PrTr = 17.615 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Lac)2(aq) Mn(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 233.080 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 Mn + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Lac)2(aq) -2.0000 H+ + 1.0000 Mn++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.8951 5.2256 5.2267 4.9553 + 4.4402 3.8356 3.1887 2.5341 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -302.971 kcal/mol [reported] +* delH0f = -383.047 kcal/mol [reported] +* S0PrTr = 50.317 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(NO3)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-dec-1984 +* mol.wt. = 178.948 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Mn 2.0000 N 6.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Mn(NO3)2(aq) 1.0000 Mn++ + 2.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Mn(NO3)2(aq) -2.0000 NO3- +* -1.0000 Mn++ +* ref-state data: +* logK = 0.600 [source: 76smi/mar ] +* delG0f = -108.333 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Mn(OH)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 88.953 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 1.0000 Mn 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(OH)2(aq) -2.0000 H+ + 1.0000 Mn++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 22.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Mn(OH)2(aq) -2.0000 H2O +* -1.0000 Mn++ 2.0000 H+ +* ref-state data: +* logK = -22.200 [source: 76bae/mes ] +* delG0f = -137.589 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Mn(OH)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-dec-1984 +* mol.wt. = 105.960 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 H 1.0000 Mn 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(OH)3- -3.0000 H+ + 1.0000 Mn++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 34.2278 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -744.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Mn(OH)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 122.967 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 4.0000 H 1.0000 Mn 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(OH)4-- -4.0000 H+ + 1.0000 Mn++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 48.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Mn(OH)4-- -4.0000 H2O +* -1.0000 Mn++ 4.0000 H+ +* ref-state data: +* logK = -48.300 [source: 76bae/mes ] +* delG0f = -215.358 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Mn(Pent)+ Mn(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 156.063 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 1.0000 Mn + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Pent)+ -1.0000 H+ + 1.0000 Mn++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.5549 3.7669 3.7195 3.4579 + 2.9916 2.4477 1.8566 1.2325 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -138.601 kcal/mol [reported] +* delH0f = -187.646 kcal/mol [reported] +* S0PrTr = 24.015 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Pent)2(aq) Mn(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 257.189 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 18.0000 H 1.0000 Mn + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Pent)2(aq) -2.0000 H+ + 1.0000 Mn++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.5877 8.0440 7.8272 7.0548 + 5.7468 4.2708 2.7224 1.1499 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -222.006 kcal/mol [reported] +* delH0f = -322.033 kcal/mol [reported] +* S0PrTr = 65.092 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Prop)+ Mn(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 128.010 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 Mn + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Prop)+ -1.0000 H+ + 1.0000 Mn++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.4706 3.6167 3.6027 3.4640 + 3.2123 2.9162 2.5896 2.2394 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -143.016 kcal/mol [reported] +* delH0f = -176.112 kcal/mol [reported] +* S0PrTr = 12.215 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(Prop)2(aq) Mn(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 201.081 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 Mn + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(Prop)2(aq) -2.0000 H+ + 1.0000 Mn++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.3907 7.7530 7.7258 7.3805 + 6.7470 6.0094 5.2164 4.3908 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -230.823 kcal/mol [reported] +* delH0f = -300.037 kcal/mol [reported] +* S0PrTr = 37.850 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn2(OH)3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 160.898 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 3.0000 H 2.0000 Mn 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn2(OH)3+ -3.0000 H+ + 2.0000 Mn++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 23.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Mn2(OH)3+ -3.0000 H2O +* -2.0000 Mn++ 3.0000 H+ +* ref-state data: +* logK = -23.900 [source: 76bae/mes ] +* delG0f = -246.458 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Mn2OH+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 126.883 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 2.0000 Mn 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn2OH+++ -1.0000 H+ + 1.0000 H2O 2.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 10.5600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Mn2OH+++ -2.0000 Mn++ +* -1.0000 H2O 1.0000 H+ +* ref-state data: +* logK = -10.560 [source: 76bae/mes ] +* delG0f = -151.281 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 113.983 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Mn + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MnCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.4293 3.5404 3.5422 3.4564 + 3.2902 3.0873 2.8569 2.6044 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -144.430 kcal/mol [reported] +* delH0f = -169.560 kcal/mol [reported] +* S0PrTr = 6.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MnCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 114.947 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 1.0000 Mn 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MnCO3(aq) -1.0000 H+ + 1.0000 HCO3- 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.8088 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MnCO3(aq) -1.0000 CO3-- +* -1.0000 Mn++ +* ref-state data: +* logK = 4.520 [source: 79mat/spo ] +* delG0f = -186.857 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 90.391 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Mn +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnCl+ 1.0000 Cl- + 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0716 -0.3013 -0.7149 -1.2375 + -1.9315 -2.6727 -3.4911 -4.4594 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -86.290 kcal/mol [reported] +* delH0f = -88.280 kcal/mol [reported] +* S0PrTr = 12.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MnCl3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-dec-1984 +* mol.wt. = 161.296 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Mn +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnCl3- 1.0000 Mn++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.3324 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -620.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnF+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 73.936 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 F 1.0000 Mn +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnF+ 1.0000 F- + 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.4300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MnF+ -1.0000 F- +* -1.0000 Mn++ +* ref-state data: +* logK = 1.430 [source: 89mar/smi ] +* delG0f = -123.791 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnH2PO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 151.925 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 H 1.0000 Mn 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 MnH2PO4+ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.5554 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MnH2PO4+ -1.0000 H2PO4- +* -1.0000 Mn++ +* ref-state data: +* logK = 1.350 [source: 79mat/spo ] +* delG0f = -326.482 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnHCO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-dec-1984 +* mol.wt. = 115.955 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Mn + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnHCO3+ 1.0000 HCO3- + 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.8816 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -820.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnHPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 150.917 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 H 1.0000 Mn 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnHPO4(aq) 1.0000 HPO4-- + 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.5800 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MnHPO4(aq) -1.0000 HPO4-- +* -1.0000 Mn++ +* ref-state data: +* logK = 3.580 [source: 79mat/spo ] +* delG0f = -319.694 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnNO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 116.943 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Mn 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnNO3+ 1.0000 Mn++ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MnNO3+ -1.0000 Mn++ +* -1.0000 NO3- +* ref-state data: +* logK = 0.200 [source: 76smi/mar ] +* delG0f = -81.280 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnO4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 13-jun-1988 +* mol.wt. = 118.936 g/mol +* DHazero = 3.5 + charge = -1.0 +**** + 2 element(s): + 1.0000 Mn 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 MnO4- -3.0000 H+ + 1.0000 Mn++ 1.2500 O2(g) + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.6751 23.9192 21.9792 20.2956 + 18.7405 17.6041 16.7649 16.1725 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -106.900 kcal/mol [reported] +* delH0f = -129.400 kcal/mol [reported] +* S0PrTr = 45.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MnOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 71.945 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 1.0000 Mn 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MnOH+ -1.0000 H+ + 1.0000 H2O 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 10.5900 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MnOH+ -1.0000 H2O +* -1.0000 Mn++ 1.0000 H+ +* ref-state data: +* logK = -10.590 [source: 76bae/mes ] +* delG0f = -96.740 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnPO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 149.909 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Mn 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 MnPO4- -1.0000 H+ + 1.0000 HPO4-- 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.1318 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MnPO4- -1.0000 Mn++ +* -1.0000 PO4--- +* ref-state data: +* logK = 7.190 [source: 79mat/spo ] +* delG0f = -307.809 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 151.002 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Mn 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnSO4(aq) 1.0000 Mn++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.2547 -2.3529 -2.5742 -2.8776 + -3.3263 -3.8844 -4.6226 -5.6926 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -235.640 kcal/mol [reported] +* delH0f = -266.750 kcal/mol [reported] +* S0PrTr = 5.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MnSeO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 28-aug-1984 +* mol.wt. = 197.896 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Mn 4.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnSeO4(aq) 1.0000 Mn++ + 1.0000 SeO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.4300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 MnSeO4(aq) -1.0000 Mn++ +* -1.0000 SeO4-- +* ref-state data: +* logK = 2.430 [source: 76smi/mar ] +* delG0f = -163.315 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NH4(CH3COO)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 136.128 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 C 10.0000 H 1.0000 N + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NH4(CH3COO)2- -1.0000 H+ + 1.0000 NH3(aq) 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.8295 0.1928 1.1362 1.8577 + 2.4750 2.9236 3.3009 3.7060 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -195.640 kcal/mol [reported] +* delH0f = -265.200 kcal/mol [reported] +* S0PrTr = 64.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NH4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup, pit + revised = 03-nov-1993 +* mol.wt. = 18.038 g/mol +* DHazero = 2.5 + charge = 1.0 +**** + 2 element(s): + 4.0000 H 1.0000 N +**** + 3 species in aqueous dissociation reaction: + -1.0000 NH4+ 1.0000 H+ + 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.0691 -9.2410 -8.2847 -7.4010 + -6.5156 -5.7992 -5.1995 -4.6767 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -18.990 kcal/mol [reported] +* delH0f = -31.850 kcal/mol [reported] +* S0PrTr = 26.570 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NH4CH3COO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 77.083 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 7.0000 H 1.0000 N + 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 NH4CH3COO(aq) 1.0000 Acetic_acid(aq) + 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.5189 -4.6964 -3.8243 -3.0584 + -2.3126 -1.7180 -1.2214 -0.7824 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -107.550 kcal/mol [reported] +* delH0f = -147.230 kcal/mol [reported] +* S0PrTr = 50.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NH4SO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-nov-1993 +* mol.wt. = 114.102 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 H 1.0000 N 4.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 NH4SO4- 1.0000 H+ + 1.0000 NH3(aq) 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.9400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NH4SO4- -1.0000 H+ +* -1.0000 NH3(aq) -1.0000 SO4-- +* ref-state data: +* logK = 0.940 [source: 82mar/smi ] +* delG0f = -185.595 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NH4SbO2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-nov-1993 +* mol.wt. = 171.787 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 H 1.0000 N 2.0000 O + 1.0000 Sb +**** + 4 species in aqueous dissociation reaction: + -1.0000 NH4SbO2(aq) -1.0000 H2O + 1.0000 NH3(aq) 1.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.5797 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -419.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Na(But)(aq) Na(CH3(CH2)2CO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 110.088 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 1.0000 Na + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(But)(aq) -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.6693 4.7880 4.7938 4.7259 + 4.6095 4.4872 4.3681 4.2582 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -147.269 kcal/mol [reported] +* delH0f = -185.529 kcal/mol [reported] +* S0PrTr = 45.433 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(But)2- Na(CH3(CH2)2CO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 197.187 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 1.0000 Na + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(But)2- -2.0000 H+ + 1.0000 Na+ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.4797 9.8956 9.9830 9.7999 + 9.4093 8.9657 8.5396 8.2039 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -231.511 kcal/mol [reported] +* delH0f = -315.475 kcal/mol [reported] +* S0PrTr = 69.236 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(CH3COO)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 141.079 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Na + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(CH3COO)2- -2.0000 H+ + 1.0000 Na+ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.7157 9.9989 10.1395 10.1685 + 10.1451 10.1214 10.1428 10.2792 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -238.470 kcal/mol [reported] +* delH0f = -292.400 kcal/mol [reported] +* S0PrTr = 44.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(For)(aq) Na(CHO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 68.008 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Na + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(For)(aq) -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.6949 3.7031 3.7333 3.8066 + 3.9435 4.1137 4.3067 4.5253 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -146.521 kcal/mol [reported] +* delH0f = -159.279 kcal/mol [reported] +* S0PrTr = 35.333 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(For)2- Na(CHO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 113.025 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 1.0000 Na + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(For)2- -2.0000 H+ + 1.0000 Na+ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.5179 7.7362 8.0090 8.3330 + 8.7769 9.2724 9.8433 10.5678 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -230.001 kcal/mol [reported] +* delH0f = -263.725 kcal/mol [reported] +* S0PrTr = 45.473 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(Glyc)(aq) Na(CH3OCO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 98.034 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Na + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(Glyc)(aq) -1.0000 H+ + 1.0000 Glycolic_acid(aq) 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.7581 3.7838 3.7644 3.7362 + 3.7181 3.7213 3.7436 3.7902 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -183.829 kcal/mol [reported] +* delH0f = -212.299 kcal/mol [reported] +* S0PrTr = 39.833 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(Glyc)2- Na(CH3OCO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 173.078 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Na + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(Glyc)2- -2.0000 H+ + 1.0000 Na+ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.4598 7.7076 7.8282 7.8577 + 7.8557 7.8689 7.9415 8.1518 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -304.876 kcal/mol [reported] +* delH0f = -369.684 kcal/mol [reported] +* S0PrTr = 56.615 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(Lac)(aq) Na(CH3CH2OCO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 112.061 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 Na + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(Lac)(aq) -1.0000 H+ + 1.0000 Lactic_acid(aq) 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.7529 3.8131 3.7960 3.7426 + 3.6750 3.6197 3.5785 3.5558 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -185.189 kcal/mol [reported] +* delH0f = -221.669 kcal/mol [reported] +* S0PrTr = 45.533 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(Lac)2- Na(CH3CH2OCO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 201.132 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 Na + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(Lac)2- -2.0000 H+ + 1.0000 Na+ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.4527 7.7559 7.8318 7.7353 + 7.5261 7.3048 7.1229 7.0480 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -307.610 kcal/mol [reported] +* delH0f = -388.006 kcal/mol [reported] +* S0PrTr = 69.462 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(Pent)(aq) Na(CH3(CH2)3CO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 124.115 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 1.0000 Na + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(Pent)(aq) -1.0000 H+ + 1.0000 Na+ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.6558 4.8173 4.7784 4.5925 + 4.2843 3.9489 3.6083 3.2720 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -145.259 kcal/mol [reported] +* delH0f = -192.009 kcal/mol [reported] +* S0PrTr = 51.933 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(Pent)2- Na(CH3(CH2)3CO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 225.240 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 10.0000 C 18.0000 H 1.0000 Na + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(Pent)2- -2.0000 H+ + 1.0000 Na+ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.4727 9.9645 9.8944 9.3619 + 8.4200 7.3666 6.2998 5.2879 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -227.477 kcal/mol [reported] +* delH0f = -327.929 kcal/mol [reported] +* S0PrTr = 83.886 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(Prop)(aq) Na(CH3CH2CO2)(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 96.061 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 Na + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(Prop)(aq) -1.0000 H+ + 1.0000 Na+ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7676 4.8466 4.8222 4.7411 + 4.6268 4.5174 4.4153 4.3187 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -149.429 kcal/mol [reported] +* delH0f = -180.229 kcal/mol [reported] +* S0PrTr = 40.133 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(Prop)2- Na(CH3CH2CO2)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 169.133 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 Na + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na(Prop)2- -2.0000 H+ + 1.0000 Na+ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.6478 10.0026 10.0729 9.9242 + 9.6210 9.2923 8.9968 8.8024 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -235.845 kcal/mol [reported] +* delH0f = -305.289 kcal/mol [reported] +* S0PrTr = 57.291 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na(o-Phthalate)- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 28-feb-1985 +* mol.wt. = 187.107 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 8.0000 C 4.0000 H 1.0000 Na + 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Na(o-Phthalate)- 1.0000 Na+ + 1.0000 o-Phthalate +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Na(o-Phthalate)- -1.0000 Na+ +* -1.0000 o-Phthalate +* ref-state data: +* logK = 0.700 [source: 89mar/smi ] +* delG0f = -191.461 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Na2P2O7-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-oct-1989 +* mol.wt. = 219.923 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 2.0000 Na 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na2P2O7-- -1.0000 H2O + 2.0000 HPO4-- 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.4437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Na2P2O7-- -1.0000 Na+ +* -1.0000 NaP2O7--- +* ref-state data: +* logK = 1.900 [source: 76smi/mar ] +* delG0f = -589.720 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NaAlO2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 10-jan-1993 +* mol.wt. = 81.970 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Al 1.0000 Na 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 NaAlO2(aq) -4.0000 H+ + 1.0000 Al+++ 1.0000 Na+ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 26.6454 23.6266 20.0941 16.8223 + 13.5351 10.8447 8.5326 6.4430 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -260.277 kcal/mol [reported] +* delH0f = -277.259 kcal/mol [reported] +* S0PrTr = 11.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NaB(OH)4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-apr-1989 +* mol.wt. = 101.830 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 B 4.0000 H 1.0000 Na + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 NaB(OH)4(aq) -1.0000 H+ + 1.0000 B(OH)3(aq) 1.0000 H2O + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.9740 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80bas ] +* delG0f = -338.576 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NaBr(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 102.894 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Br 1.0000 Na +**** + 3 species in aqueous dissociation reaction: + -1.0000 NaBr(aq) 1.0000 Br- + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.4577 1.3568 1.1731 0.9440 + 0.6377 0.2955 -0.1172 -0.6812 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -85.610 kcal/mol [reported] +* delH0f = -84.830 kcal/mol [reported] +* S0PrTr = 34.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NaCH3COO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 17-aug-1992 +* mol.wt. = 82.034 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Na + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NaCH3COO(aq) -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.8243 4.8606 4.8428 4.8060 + 4.7671 4.7406 4.7224 4.7084 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -150.720 kcal/mol [reported] +* delH0f = -173.540 kcal/mol [reported] +* S0PrTr = 34.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NaCO3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 28-nov-1988 +* mol.wt. = 82.999 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Na 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NaCO3- -1.0000 H+ + 1.0000 HCO3- 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.8150 9.8144 10.0745 10.6485 + 11.5684 12.6320 13.7927 14.9187 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -792.800 kj/mol [reported] +* delG0f = -792.800 kj/mol [calculated] +* delH0f = -935.920 kj/mol [reported] +* S0PrTr = -49.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +NaCl(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-mar-1990 +* mol.wt. = 58.442 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Na +**** + 3 species in aqueous dissociation reaction: + -1.0000 NaCl(aq) 1.0000 Cl- + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.8286 0.7770 0.6509 0.4730 + 0.2140 -0.0933 -0.4778 -1.0125 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 87sve, 89sho ] +* delG0f = -92.910 kcal/mol [reported] +* delH0f = -96.120 kcal/mol [reported] +* S0PrTr = 28.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NaF(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 41.988 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 F 1.0000 Na +**** + 3 species in aqueous dissociation reaction: + -1.0000 NaF(aq) 1.0000 F- + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.0819 0.9976 0.8328 0.6235 + 0.3383 0.0111 -0.3934 -0.9516 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -128.570 kcal/mol [reported] +* delH0f = -135.860 kcal/mol [reported] +* S0PrTr = 12.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NaHCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-aug-1990 +* mol.wt. = 84.007 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Na + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 NaHCO3(aq) 1.0000 HCO3- + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.3734 -0.1541 0.1098 0.4108 + 0.7926 1.2130 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -849.700 kj/mol [reported] +* delG0f = -849.700 kj/mol [calculated] +* delH0f = -943.900 kj/mol [reported] +* S0PrTr = 113.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +NaHP2O7-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-aug-1983 +* mol.wt. = 197.941 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 1.0000 H 1.0000 Na 7.0000 O + 2.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 NaHP2O7-- -1.0000 H2O + 1.0000 H+ 1.0000 Na+ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.8498 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NaHP2O7-- -1.0000 HP2O7--- +* -1.0000 Na+ +* ref-state data: +* logK = 1.400 [source: 76smi/mar ] +* delG0f = -535.868 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NaHPO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 118.969 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 H 1.0000 Na 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 NaHPO4- 1.0000 HPO4-- + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.9200 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NaHPO4- -1.0000 HPO4-- +* -1.0000 Na+ +* ref-state data: +* logK = 0.920 [source: 89mar/smi ] +* delG0f = -324.156 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NaHSiO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 100.081 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 H 1.0000 Na 3.0000 O + 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 NaHSiO3(aq) -1.0000 H+ + 1.0000 H2O 1.0000 Na+ + 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.4138 8.3040 8.0530 7.8291 + 7.6843 7.6582 7.7061 7.7808 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -307.140 kcal/mol [reported] +* delH0f = -332.740 kcal/mol [reported] +* S0PrTr = 20.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NaI(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 149.894 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 I 1.0000 Na +**** + 3 species in aqueous dissociation reaction: + -1.0000 NaI(aq) 1.0000 I- + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.6285 1.5400 1.3707 1.1517 + 0.8521 0.5157 0.1148 -0.4194 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -72.900 kcal/mol [reported] +* delH0f = -69.280 kcal/mol [reported] +* S0PrTr = 38.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NaOH(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 10-jan-1993 +* mol.wt. = 39.997 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 Na 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NaOH(aq) -1.0000 H+ + 1.0000 H2O 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.6450 14.7948 13.8004 12.8848 + 11.9708 11.2215 10.5573 9.8847 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -99.095 kcal/mol [reported] +* delH0f = -112.927 kcal/mol [reported] +* S0PrTr = 6.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NaP2O7--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-oct-1989 +* mol.wt. = 196.933 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Na 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 NaP2O7--- -1.0000 H2O + 1.0000 Na+ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.4563 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NaP2O7--- -1.0000 Na+ +* -1.0000 P2O7---- +* ref-state data: +* logK = 2.290 [source: 76smi/mar ] +* delG0f = -524.537 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NaSO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-apr-1990 +* mol.wt. = 119.053 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Na 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 NaSO4- 1.0000 Na+ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.8200 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NaSO4- -1.0000 Na+ +* -1.0000 SO4-- +* ref-state data: +* logK = 0.820 [source: 82mar/smi ] +* delG0f = -241.640 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Nd(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 262.329 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Nd + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd(CH3COO)2+ -2.0000 H+ + 1.0000 Nd+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5147 4.9771 5.3135 5.4979 + 5.5725 5.5389 5.4238 5.2460 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -343.330 kcal/mol [reported] +* delH0f = -404.110 kcal/mol [reported] +* S0PrTr = -5.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Nd(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 321.374 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 1.0000 Nd + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd(CH3COO)3(aq) -3.0000 H+ + 1.0000 Nd+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.5522 8.2976 8.9227 9.3642 + 9.6975 9.8730 9.9255 9.8778 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -433.560 kcal/mol [reported] +* delH0f = -524.090 kcal/mol [reported] +* S0PrTr = 9.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Nd(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-sep-1996 +* mol.wt. = 264.258 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 1.0000 Nd 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd(CO3)2- -2.0000 H+ + 1.0000 Nd+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.0576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Nd(CO3)2- 1.0000 Nd+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -12.600 [source: 95spa/bru ] +* delG0f = -430.171 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Nd(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-sep-1996 +* mol.wt. = 336.199 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 1.0000 Nd 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Nd(HPO4)2- 1.0000 Nd+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Nd(HPO4)2- 1.0000 Nd+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -9.100 [source: 95spa/bru ] +* delG0f = -693.635 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Nd(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-sep-1996 +* mol.wt. = 212.269 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 4.0000 H 1.0000 Nd 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd(OH)4- -4.0000 H+ + 1.0000 Nd+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 37.0803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Nd(OH)4- 1.0000 Nd+++ +* 4.0000 OH- +* ref-state data: +* logK = -18.900 [source: 95spa/bru ] +* delG0f = -336.764 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Nd(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-sep-1996 +* mol.wt. = 334.183 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 1.0000 Nd 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd(PO4)2--- -2.0000 H+ + 1.0000 Nd+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.1437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Nd(PO4)2--- 1.0000 Nd+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -19.500 [source: 95spa/bru ] +* delG0f = -674.203 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Nd(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-sep-1996 +* mol.wt. = 336.367 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Nd 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Nd(SO4)2- 1.0000 Nd+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 255.7478 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Nd(SO4)2- 1.0000 Nd+++ +* ref-state data: +* logK = -5.100 [source: 95spa/bru ] +* delG0f = -167.558 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Nd2(OH)2++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-sep-1996 +* mol.wt. = 322.495 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 2.0000 H 2.0000 Nd 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd2(OH)2++++ -2.0000 H+ + 2.0000 H2O 2.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 13.8902 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Nd2(OH)2++++ 2.0000 Nd+++ +* 2.0000 OH- +* ref-state data: +* logK = -14.100 [source: 95spa/bru ] +* delG0f = -415.626 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 203.285 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Nd + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NdCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8386 2.0891 2.2591 2.3348 + 2.3373 2.2777 2.1735 2.0361 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -252.510 kcal/mol [reported] +* delH0f = -285.470 kcal/mol [reported] +* S0PrTr = -26.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 204.249 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Nd 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NdCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.5778 2.6256 2.7221 2.8462 + 2.9825 3.0595 3.0281 2.7951 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -297.300 kcal/mol [reported] +* delH0f = -309.500 kcal/mol [reported] +* S0PrTr = -41.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 179.693 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Nd +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdCl++ 1.0000 Cl- + 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1254 -0.3086 -0.6450 -1.0749 + -1.6530 -2.2796 -2.9835 -3.8353 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -192.400 kcal/mol [reported] +* delH0f = -203.000 kcal/mol [reported] +* S0PrTr = -22.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 215.145 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Nd +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdCl2+ 1.0000 Nd+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2319 -0.0308 -0.4849 -1.0559 + -1.8343 -2.7105 -3.7502 -5.0981 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -223.400 kcal/mol [reported] +* delH0f = -241.500 kcal/mol [reported] +* S0PrTr = -5.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 250.598 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Nd +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdCl3(aq) 1.0000 Nd+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5257 0.3203 0.0051 -0.3835 + -0.9506 -1.6731 -2.6598 -4.1341 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -254.300 kcal/mol [reported] +* delH0f = -282.700 kcal/mol [reported] +* S0PrTr = 1.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 286.051 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Nd +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdCl4- 1.0000 Nd+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.7380 0.7447 0.8464 0.9931 + 1.1154 1.0754 0.7547 -0.0697 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -285.100 kcal/mol [reported] +* delH0f = -327.000 kcal/mol [reported] +* S0PrTr = -1.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 163.238 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Nd +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdF++ 1.0000 F- + 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.0640 -4.3687 -4.8492 -5.4102 + -6.1181 -6.8525 -7.6550 -8.6027 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -233.900 kcal/mol [reported] +* delH0f = -241.200 kcal/mol [reported] +* S0PrTr = -14.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 182.237 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Nd +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdF2+ 1.0000 Nd+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.4209 -7.5646 -7.8949 -8.3538 + -9.0218 -9.8162 -10.8032 -12.1275 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -305.600 kcal/mol [reported] +* delH0f = -323.500 kcal/mol [reported] +* S0PrTr = -10.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 201.235 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 Nd +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdF3(aq) 1.0000 Nd+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.0545 -9.8809 -9.7855 -9.8060 + -10.0175 -10.4749 -11.2752 -12.6325 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -376.100 kcal/mol [reported] +* delH0f = -408.900 kcal/mol [reported] +* S0PrTr = -20.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 220.234 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 F 1.0000 Nd +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdF4- 1.0000 Nd+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.5872 -11.8307 -10.9079 -10.0239 + -9.1806 -8.6604 -8.5490 -9.0612 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -446.100 kcal/mol [reported] +* delH0f = -498.700 kcal/mol [reported] +* S0PrTr = -46.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 241.227 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 1.0000 Nd 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 NdH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.8916 -9.5152 -9.3715 -9.5061 + -9.9559 -10.6462 -11.5811 -12.8649 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -433.891 kcal/mol [reported] +* delH0f = -479.076 kcal/mol [reported] +* S0PrTr = -26.570 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 205.257 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Nd + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdHCO3++ 1.0000 HCO3- + 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.7721 -1.8457 -2.0976 -2.4778 + -3.0292 -3.6501 -4.3592 -5.2183 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -303.400 kcal/mol [reported] +* delH0f = -329.200 kcal/mol [reported] +* S0PrTr = -10.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-sep-1996 +* mol.wt. = 240.219 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 1.0000 Nd 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdHPO4+ 1.0000 HPO4-- + 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 NdHPO4+ 1.0000 HPO4-- +* 1.0000 Nd+++ +* ref-state data: +* logK = -5.400 [source: 95spa/bru ] +* delG0f = -428.277 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 206.245 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 N 1.0000 Nd 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdNO3++ 1.0000 NO3- + 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.3027 -0.7902 -0.3526 -0.0851 + 0.0265 -0.0423 -0.2723 -0.7001 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -188.185 kcal/mol [reported] +* delH0f = -222.586 kcal/mol [reported] +* S0PrTr = -33.090 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 160.239 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Nd 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NdO+ -2.0000 H+ + 1.0000 H2O 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.5883 17.0701 14.2925 11.8610 + 9.5629 7.8040 6.3897 5.1887 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -194.000 kcal/mol [reported] +* delH0f = -207.000 kcal/mol [reported] +* S0PrTr = 12.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 176.239 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 1.0000 Nd 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NdO2- -4.0000 H+ + 1.0000 Nd+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 41.6399 37.0721 32.0677 27.7291 + 23.7004 20.7171 18.4517 16.7235 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -223.400 kcal/mol [reported] +* delH0f = -231.700 kcal/mol [reported] +* S0PrTr = 37.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 177.247 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 Nd 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NdO2H(aq) -3.0000 H+ + 1.0000 Nd+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 30.1790 26.3702 22.2841 18.8212 + 15.6797 13.3953 11.6571 10.2560 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -238.000 kcal/mol [reported] +* delH0f = -248.000 kcal/mol [reported] +* S0PrTr = 47.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 161.247 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 Nd 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NdOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.4665 8.1274 6.6080 5.2428 + 3.9175 2.8747 2.0158 1.2764 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -206.200 kcal/mol [reported] +* delH0f = -215.500 kcal/mol [reported] +* S0PrTr = -3.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-sep-1996 +* mol.wt. = 239.211 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Nd 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 NdPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.5218 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 NdPO4(aq) 1.0000 Nd+++ +* 1.0000 PO4--- +* ref-state data: +* logK = -11.800 [source: 95spa/bru ] +* delG0f = -420.198 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NdSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 240.304 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Nd 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 NdSO4+ 1.0000 Nd+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.3665 -3.6430 -4.0587 -4.5307 + -5.1361 -5.8104 -6.6361 -7.7691 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -343.500 kcal/mol [reported] +* delH0f = -379.100 kcal/mol [reported] +* S0PrTr = -12.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ni(Ala)+ Ni(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 146.776 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 6.0000 H 1.0000 N + 1.0000 Ni 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.9780 4.5249 3.8360 3.0778 + 2.2042 1.4043 0.6616 -0.0292 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -93.527 kcal/mol [reported] +* delH0f = -137.131 kcal/mol [reported] +* S0PrTr = 15.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(Ala)2(aq) Ni(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 234.862 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 12.0000 H 2.0000 N + 1.0000 Ni 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Ala)2(aq) -2.0000 H+ + 1.0000 Ni++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.0091 10.2291 8.9539 7.4965 + 5.7814 4.1981 2.7339 1.3870 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -174.545 kcal/mol [reported] +* delH0f = -262.972 kcal/mol [reported] +* S0PrTr = 50.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(But)+ Ni(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 145.788 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 1.0000 Ni + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.7505 3.0676 3.2567 3.3088 + 3.2513 3.1163 2.9307 2.7150 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -97.925 kcal/mol [reported] +* delH0f = -143.687 kcal/mol [reported] +* S0PrTr = -0.482 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(But)2(aq) Ni(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 232.887 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 1.0000 Ni + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(But)2(aq) -2.0000 H+ + 1.0000 Ni++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.0642 6.7459 7.0915 7.0897 + 6.7965 6.3296 5.7608 5.1357 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -184.117 kcal/mol [reported] +* delH0f = -274.625 kcal/mol [reported] +* S0PrTr = 26.534 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 176.779 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Ni + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(CH3COO)2(aq) -2.0000 H+ + 1.0000 Ni++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.6611 7.1908 7.5673 7.7556 + 7.8014 7.7193 7.5457 7.3024 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -190.610 kcal/mol [reported] +* delH0f = -251.280 kcal/mol [reported] +* S0PrTr = 0.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(CH3COO)3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 235.824 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 1.0000 Ni + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(CH3COO)3- -3.0000 H+ + 1.0000 Ni++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.3055 11.3543 12.1762 12.6721 + 12.9582 13.0566 13.0825 13.1590 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -279.690 kcal/mol [reported] +* delH0f = -374.030 kcal/mol [reported] +* S0PrTr = 1.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(For)+ Ni(CHO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 103.708 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Ni + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(For)+ -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.6673 1.8831 2.1070 2.3106 + 2.5190 2.6905 2.8340 2.9665 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -97.313 kcal/mol [reported] +* delH0f = -117.573 kcal/mol [reported] +* S0PrTr = -10.582 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(For)2(aq) Ni(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 148.725 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 1.0000 Ni + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(For)2(aq) -2.0000 H+ + 1.0000 Ni++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.9146 4.4061 4.9457 5.4574 + 5.9991 6.4598 6.8572 7.2236 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -182.853 kcal/mol [reported] +* delH0f = -223.287 kcal/mol [reported] +* S0PrTr = 3.217 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(Gly)+ Ni(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 132.749 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 4.0000 H 1.0000 N + 1.0000 Ni 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Gly)+ -1.0000 H+ + 1.0000 Glycine(aq) 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.0268 3.6482 3.0930 2.4903 + 1.7980 1.1617 0.5658 0.0053 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -94.541 kcal/mol [reported] +* delH0f = -129.289 kcal/mol [reported] +* S0PrTr = 12.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(Gly)2(aq) Ni(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 206.809 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 8.0000 H 2.0000 N + 1.0000 Ni 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Gly)2(aq) -2.0000 H+ + 1.0000 Ni++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.2374 8.5065 7.4242 6.2452 + 4.8964 3.6715 2.5458 1.5104 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -176.531 kcal/mol [reported] +* delH0f = -246.055 kcal/mol [reported] +* S0PrTr = 48.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(Glyc)+ Ni(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 133.734 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Ni + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Glyc)+ -1.0000 H+ + 1.0000 Glycolic_acid(aq) 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.3049 1.5738 1.7892 1.9283 + 2.0171 2.0479 2.0397 2.0137 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -135.153 kcal/mol [reported] +* delH0f = -171.125 kcal/mol [reported] +* S0PrTr = -6.082 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(Glyc)2(aq) Ni(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 208.778 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 1.0000 Ni + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Glyc)2(aq) -2.0000 H+ + 1.0000 Ni++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.0549 3.6570 4.1374 4.4403 + 4.6229 4.6751 4.6430 4.5700 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -258.711 kcal/mol [reported] +* delH0f = -330.154 kcal/mol [reported] +* S0PrTr = 13.605 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(Lac)+ Ni(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 147.761 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 Ni + 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Lac)+ -1.0000 H+ + 1.0000 Lactic_acid(aq) 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.0309 2.2731 2.4202 2.4695 + 2.4439 2.3625 2.2439 2.1064 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -135.599 kcal/mol [reported] +* delH0f = -179.581 kcal/mol [reported] +* S0PrTr = -0.382 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(Lac)2(aq) Ni(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 236.832 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 Ni + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Lac)2(aq) -2.0000 H+ + 1.0000 Ni++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.2446 4.7961 5.1101 5.1767 + 5.0469 4.7883 4.4525 4.0795 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -259.957 kcal/mol [reported] +* delH0f = -346.896 kcal/mol [reported] +* S0PrTr = 26.765 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(NH3)2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-nov-1993 +* mol.wt. = 92.751 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 6.0000 H 2.0000 N 1.0000 Ni +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ni(NH3)2++ 1.0000 Ni++ + 2.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.5092 -5.0598 -4.4654 -3.7819 + -2.9227 -2.1025 -1.3394 -0.6481 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -127.900 kj/mol [reported] +* delG0f = -127.900 kj/mol [calculated] +* delH0f = -246.400 kj/mol [reported] +* S0PrTr = 85.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(NH3)6++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-nov-1993 +* mol.wt. = 160.873 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 18.0000 H 6.0000 N 1.0000 Ni +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ni(NH3)6++ 1.0000 Ni++ + 6.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.0295 -8.7344 -6.9466 -4.8579 + -2.2114 0.3818 2.8856 5.2876 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -255.700 kj/mol [reported] +* delG0f = -255.700 kj/mol [calculated] +* delH0f = -630.100 kj/mol [reported] +* S0PrTr = 394.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(NO3)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 20-jul-1984 +* mol.wt. = 182.700 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 N 1.0000 Ni 6.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ni(NO3)2(aq) 1.0000 Ni++ + 2.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.2413 -0.1899 -0.1881 -0.1605 + -0.1314 -0.1056 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -268.500 kj/mol [reported] +* delG0f = -268.500 kj/mol [calculated] +* delH0f = -468.600 kj/mol [reported] +* S0PrTr = 164.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(OH)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 17-apr-1992 +* mol.wt. = 92.705 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 1.0000 Ni 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(OH)2(aq) -2.0000 H+ + 1.0000 Ni++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 19.9902 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Ni(OH)2(aq) -2.0000 OH- +* -1.0000 Ni++ +* ref-state data: +* logK = 8.000 [source: 76smi/mar ] +* delG0f = -97.004 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ni(OH)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 17-apr-1992 +* mol.wt. = 109.712 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 H 1.0000 Ni 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(OH)3- -3.0000 H+ + 1.0000 Ni++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 30.9852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Ni(OH)3- -3.0000 OH- +* -1.0000 Ni++ +* ref-state data: +* logK = 11.000 [source: 76smi/mar ] +* delG0f = -138.692 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ni(Pent)+ Ni(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 159.815 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 1.0000 Ni + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Pent)+ -1.0000 H+ + 1.0000 Ni++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.7698 3.1270 3.2681 3.1989 + 2.9447 2.5898 2.1732 1.7183 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -95.874 kcal/mol [reported] +* delH0f = -150.126 kcal/mol [reported] +* S0PrTr = 6.018 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(Pent)2(aq) Ni(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 260.941 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 18.0000 H 1.0000 Ni + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Pent)2(aq) -2.0000 H+ + 1.0000 Ni++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.1291 6.8741 7.0480 6.6846 + 5.8319 4.7569 3.5642 2.3101 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -180.002 kcal/mol [reported] +* delH0f = -286.892 kcal/mol [reported] +* S0PrTr = 41.540 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(Prop)+ Ni(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 131.761 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 1.0000 Ni + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Prop)+ -1.0000 H+ + 1.0000 Ni++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2088 3.4561 3.5803 3.5880 + 3.5031 3.3599 3.1772 2.9666 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -99.635 kcal/mol [reported] +* delH0f = -137.936 kcal/mol [reported] +* S0PrTr = -5.782 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni(Prop)2(aq) Ni(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 204.833 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 1.0000 Ni + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(Prop)2(aq) -2.0000 H+ + 1.0000 Ni++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.8818 7.4532 7.7253 7.7055 + 7.4452 7.0439 6.5541 6.0036 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -187.632 kcal/mol [reported] +* delH0f = -263.708 kcal/mol [reported] +* S0PrTr = 14.298 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni2OH+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 134.387 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 2.0000 Ni 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni2OH+++ -1.0000 H+ + 1.0000 H2O 2.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 10.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Ni2OH+++ -2.0000 Ni++ +* -1.0000 H2O 1.0000 H+ +* ref-state data: +* logK = -10.700 [source: 76bae/mes ] +* delG0f = -63.890 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ni4(OH)4++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-mar-1994 +* mol.wt. = 302.789 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 4.0000 H 4.0000 Ni 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni4(OH)4++++ -4.0000 H+ + 4.0000 H2O 4.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 27.6803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Ni4(OH)4++++ -4.0000 Ni++ +* -4.0000 OH- +* ref-state data: +* logK = 28.300 [source: 89mar/smi ] +* delG0f = -232.588 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NiBr+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 138.594 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Br 1.0000 Ni +**** + 3 species in aqueous dissociation reaction: + -1.0000 NiBr+ 1.0000 Br- + 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.3700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NiBr+ -1.0000 Br- +* -1.0000 Ni++ +* ref-state data: +* logK = -0.370 [source: 76smi/mar ] +* delG0f = -35.265 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NiCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 117.735 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 1.0000 Ni + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NiCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.1106 3.3278 3.4734 3.5390 + 3.5445 3.4985 3.4146 3.3020 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -101.120 kcal/mol [reported] +* delH0f = -131.450 kcal/mol [reported] +* S0PrTr = -11.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NiCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 94.143 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Ni +**** + 3 species in aqueous dissociation reaction: + -1.0000 NiCl+ 1.0000 Cl- + 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.0442 0.9962 0.8276 0.5628 + 0.1614 -0.3117 -0.8782 -1.6054 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -40.920 kcal/mol [reported] +* delH0f = -51.400 kcal/mol [reported] +* S0PrTr = -17.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NiHP2O7- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 20-jul-1984 +* mol.wt. = 233.641 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 H 1.0000 Ni 7.0000 O + 2.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 NiHP2O7- -1.0000 H2O + 1.0000 H+ 1.0000 Ni++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.2680 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2039.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NiNO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 20-jul-1984 +* mol.wt. = 120.695 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 N 1.0000 Ni 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 NiNO3+ 1.0000 NO3- + 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NiNO3+ -1.0000 NO3- +* -1.0000 Ni++ +* ref-state data: +* logK = 0.400 [source: 76smi/mar ] +* delG0f = -37.953 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NiP2O7-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 20-jul-1984 +* mol.wt. = 232.633 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 Ni 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 NiP2O7-- -1.0000 H2O + 1.0000 Ni++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.9702 -3.1012 -3.2664 -3.3627 + -3.4986 -3.6935 -4.0410 -4.8757 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -2004.400 kj/mol [reported] +* delG0f = -2004.400 kj/mol [calculated] +* delH0f = -2342.600 kj/mol [reported] +* S0PrTr = -173.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +NiSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 154.754 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Ni 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 NiSO4(aq) 1.0000 Ni++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.1172 -2.1257 -2.2089 -2.3276 + -2.5419 -2.8464 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 74nau/ryz ] +* delG0f = -191.730 kcal/mol [reported] +* delG0f = -191.730 kcal/mol [calculated] +* delH0f = -229.710 kcal/mol [reported] +* S0PrTr = -14.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +NiSeO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 14-aug-1984 +* mol.wt. = 201.648 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Ni 4.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 NiSeO4(aq) 1.0000 Ni++ + 1.0000 SeO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.6700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NiSeO4(aq) -1.0000 Ni++ +* -1.0000 SeO4-- +* ref-state data: +* logK = 2.670 [source: 76smi/mar ] +* delG0f = -120.043 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Nonanal(aq) CH3(CH2)7CHO + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 142.241 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 9.0000 C 18.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nonanal(aq) -0.5000 O2(g) + 1.0000 Acetic_acid(aq) 3.5000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.1676 6.2928 6.6032 7.0281 + 7.5989 8.2013 8.8598 9.6672 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sch/sho ] +* delG0f = -18.100 kcal/mol [reported] +* delH0f = -89.060 kcal/mol [reported] +* S0PrTr = 79.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Nonanoate C9H17O2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 157.233 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 9.0000 C 17.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nonanoate -3.5000 O2(g) + -1.0000 H+ 4.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 282.2400 257.7618 229.6597 204.0250 + 178.8449 159.0538 143.1417 130.1818 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -74.770 kcal/mol [reported] +* delH0f = -156.990 kcal/mol [reported] +* S0PrTr = 65.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Nonanoic_acid(aq) C9H18O2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 158.241 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 9.0000 C 18.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Nonanoic_acid(aq) -3.5000 O2(g) + 4.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 277.5240 253.0339 224.8373 199.0668 + 173.7114 153.7423 137.6372 124.4349 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -81.220 kcal/mol [reported] +* delH0f = -156.530 kcal/mol [reported] +* S0PrTr = 89.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Np(CO3)5(6-) + sp.type = aqueous +* EQ3/6 = com + revised = 14-dec-1993 +* mol.wt. = 537.094 g/mol +* DHazero = 4.0 + charge = -6.0 +**** + 3 element(s): + 5.0000 C 1.0000 Np 15.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Np(CO3)5(6-) -5.0000 H+ + 1.0000 Np++++ 5.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.7297 13.3440 11.4058 9.0411 + 5.8604 2.4644 -1.3393 -5.8304 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* 1.0000 Np(CO3)5(6-) -5.0000 CO3-- +* -1.0000 Np++++ +* ref-state data: +* logK = 38.300 [source: 84lem ] +* delG0f = -803.402 kcal/mol [calculated] +* delH0f = -935.220 kcal/mol [calculated] +* S0PrTr = 38.241 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np(H2PO4)2+ + sp.type = aqueous +* EQ3/6 = com + revised = 07-dec-1993 +* mol.wt. = 431.022 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 H 1.0000 Np 8.0000 O + 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Np(H2PO4)2+ 1.0000 Np+++ + 2.0000 H+ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.7000 -2.0000 -1.0000 + -1.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Np(H2PO4)2+ -2.0000 H+ +* -2.0000 HPO4-- -1.0000 Np+++ +* ref-state data: +* logK = 3.700 [source: 84lem ] +* delG0f = -649.258 kcal/mol [calculated] +* delH0f = -743.981 kcal/mol [calculated] +* S0PrTr = -43.021 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np(H2PO4)3(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 07-dec-1993 +* mol.wt. = 528.010 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 H 1.0000 Np 12.0000 O + 3.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Np(H2PO4)3(aq) 1.0000 Np+++ + 3.0000 H+ 3.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.6000 -3.0000 -1.0000 + 0.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Np(H2PO4)3(aq) -3.0000 H+ +* -3.0000 HPO4-- -1.0000 Np+++ +* ref-state data: +* logK = 5.600 [source: 84lem ] +* delG0f = -912.160 kcal/mol [calculated] +* delH0f = -1057.649 kcal/mol [calculated] +* S0PrTr = -58.556 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np(HPO4)2(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 31-jul-1995 +* mol.wt. = 429.007 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 H 1.0000 Np 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Np(HPO4)2(aq) 1.0000 Np++++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -23.7000 -23.0000 -23.0000 + -24.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Np(HPO4)2(aq) -2.0000 HPO4-- +* -1.0000 Np++++ +* ref-state data: +* logK = 23.700 [source: 84lem ] +* delG0f = -673.149 kcal/mol [calculated] +* delH0f = -758.940 kcal/mol [calculated] +* S0PrTr = -28.681 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np(HPO4)3-- + sp.type = aqueous +* EQ3/6 = com + revised = 06-dec-1993 +* mol.wt. = 524.986 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 3.0000 H 1.0000 Np 12.0000 O + 3.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Np(HPO4)3-- 1.0000 Np++++ + 3.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -33.4000 -33.0000 -33.0000 + -33.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Np(HPO4)3-- -3.0000 HPO4-- +* -1.0000 Np++++ +* ref-state data: +* logK = 33.400 [source: 84lem ] +* delG0f = -946.692 kcal/mol [calculated] +* delH0f = -1070.066 kcal/mol [calculated] +* S0PrTr = 0.000 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np(HPO4)4---- + sp.type = aqueous +* EQ3/6 = com + revised = 06-dec-1993 +* mol.wt. = 620.965 g/mol +* DHazero = 4.0 + charge = -4.0 +**** + 4 element(s): + 4.0000 H 1.0000 Np 16.0000 O + 4.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Np(HPO4)4---- 1.0000 Np++++ + 4.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -43.2000 -43.0000 -43.0000 + -45.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Np(HPO4)4---- -4.0000 HPO4-- +* -1.0000 Np++++ +* ref-state data: +* logK = 43.200 [source: 84lem ] +* delG0f = -1220.371 kcal/mol [calculated] +* delH0f = -1384.180 kcal/mol [calculated] +* S0PrTr = 19.120 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np(HPO4)5(6-) + sp.type = aqueous +* EQ3/6 = com + revised = 23-nov-1988 +* mol.wt. = 716.945 g/mol +* DHazero = 4.0 + charge = -6.0 +**** + 4 element(s): + 5.0000 H 1.0000 Np 20.0000 O + 5.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Np(HPO4)5(6-) 1.0000 Np++++ + 5.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -52.0000 -51.0000 -52.0000 + -55.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Np(HPO4)5(6-) -5.0000 HPO4-- +* -1.0000 Np++++ +* ref-state data: +* logK = 52.000 [source: 84lem ] +* delG0f = -1492.687 kcal/mol [calculated] +* delH0f = -1696.929 kcal/mol [calculated] +* S0PrTr = 38.241 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np(OH)2++ + sp.type = aqueous +* EQ3/6 = com + revised = 07-dec-1993 +* mol.wt. = 271.063 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 H 1.0000 Np 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Np(OH)2++ -2.0000 H+ + 1.0000 Np++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.8000 1.0000 0.0000 + -1.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Np(OH)2++ -2.0000 H2O +* -1.0000 Np++++ 2.0000 H+ +* ref-state data: +* logK = -2.800 [source: 84lem ] +* delG0f = -229.752 kcal/mol [calculated] +* delH0f = -251.102 kcal/mol [calculated] +* S0PrTr = -10.516 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np(OH)3+ + sp.type = aqueous +* EQ3/6 = com + revised = 07-dec-1993 +* mol.wt. = 288.070 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 3.0000 H 1.0000 Np 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Np(OH)3+ -3.0000 H+ + 1.0000 Np++++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.8000 4.0000 2.0000 + 1.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Np(OH)3+ -3.0000 H2O +* -1.0000 Np++++ 3.0000 H+ +* ref-state data: +* logK = -5.800 [source: 84lem ] +* delG0f = -282.346 kcal/mol [calculated] +* delH0f = -314.048 kcal/mol [calculated] +* S0PrTr = 10.516 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np(OH)4(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 07-dec-1993 +* mol.wt. = 305.077 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 H 1.0000 Np 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Np(OH)4(aq) -4.0000 H+ + 1.0000 Np++++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.6000 8.0000 6.0000 + 5.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Np(OH)4(aq) -4.0000 H2O +* -1.0000 Np++++ 4.0000 H+ +* ref-state data: +* logK = -9.600 [source: 84lem ] +* delG0f = -333.850 kcal/mol [calculated] +* delH0f = -379.964 kcal/mol [calculated] +* S0PrTr = 17.925 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Np(SO4)2(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 21-jul-1986 +* mol.wt. = 429.175 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Np 8.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Np(SO4)2(aq) 1.0000 Np++++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.9000 -10.7000 -11.8000 + -13.1000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Np(SO4)2(aq) -2.0000 SO4-- +* -1.0000 Np++++ +* ref-state data: +* logK = 9.900 [source: 84lem ] +* delG0f = -489.562 kcal/mol [calculated] +* delH0f = -558.126 kcal/mol [calculated] +* S0PrTr = -6.453 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpCl+++ + sp.type = aqueous +* EQ3/6 = com + revised = 08-dec-1993 +* mol.wt. = 272.501 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Np +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpCl+++ 1.0000 Cl- + 1.0000 Np++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.2000 -0.7000 -1.5000 + -3.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpCl+++ -1.0000 Cl- +* -1.0000 Np++++ +* ref-state data: +* logK = 0.200 [source: 84lem ] +* delG0f = -151.848 kcal/mol [calculated] +* delH0f = -167.951 kcal/mol [calculated] +* S0PrTr = -62.141 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpCl2++ + sp.type = aqueous +* EQ3/6 = com + revised = 23-nov-1988 +* mol.wt. = 307.953 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Np +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpCl2++ 1.0000 Np++++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.1000 -1.7000 -3.5000 + -5.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpCl2++ -2.0000 Cl- +* -1.0000 Np++++ +* ref-state data: +* logK = -0.100 [source: 84lem ] +* delG0f = -182.818 kcal/mol [calculated] +* delH0f = -190.147 kcal/mol [calculated] +* S0PrTr = 9.560 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpF+++ + sp.type = aqueous +* EQ3/6 = com + revised = 23-nov-1988 +* mol.wt. = 256.046 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 2 element(s): + 1.0000 F 1.0000 Np +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpF+++ 1.0000 F- + 1.0000 Np++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.7000 -8.7000 -8.8000 + -9.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpF+++ -1.0000 F- +* -1.0000 Np++++ +* ref-state data: +* logK = 8.700 [source: 84lem ] +* delG0f = -199.405 kcal/mol [calculated] +* delH0f = -213.859 kcal/mol [calculated] +* S0PrTr = -59.034 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpF2++ + sp.type = aqueous +* EQ3/6 = com + revised = 23-nov-1988 +* mol.wt. = 275.045 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 2.0000 F 1.0000 Np +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpF2++ 1.0000 Np++++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -15.4000 -15.6000 -16.0000 + -16.6000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpF2++ -2.0000 F- +* -1.0000 Np++++ +* ref-state data: +* logK = 15.400 [source: 84lem ] +* delG0f = -275.885 kcal/mol [calculated] +* delH0f = -291.746 kcal/mol [calculated] +* S0PrTr = -23.901 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpH2PO4++ + sp.type = aqueous +* EQ3/6 = com + revised = 07-dec-1993 +* mol.wt. = 334.035 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 1.0000 Np 4.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Np+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.4000 -2.0000 -1.0000 + -1.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpH2PO4++ -1.0000 H+ +* -1.0000 HPO4-- -1.0000 Np+++ +* ref-state data: +* logK = 2.400 [source: 84lem ] +* delG0f = -387.174 kcal/mol [calculated] +* delH0f = -433.340 kcal/mol [calculated] +* S0PrTr = -34.895 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpHPO4++ + sp.type = aqueous +* EQ3/6 = com + revised = 23-nov-1988 +* mol.wt. = 333.027 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 H 1.0000 Np 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpHPO4++ 1.0000 HPO4-- + 1.0000 Np++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.9000 -13.0000 -14.0000 + -14.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpHPO4++ -1.0000 HPO4-- +* -1.0000 Np++++ +* ref-state data: +* logK = 12.900 [source: 84lem ] +* delG0f = -398.105 kcal/mol [calculated] +* delH0f = -439.899 kcal/mol [calculated] +* S0PrTr = -35.851 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2(CO3)2-- + sp.type = aqueous +* EQ3/6 = com + revised = 14-dec-1993 +* mol.wt. = 389.065 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 2.0000 C 1.0000 Np 8.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2(CO3)2-- -2.0000 H+ + 1.0000 NpO2++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.5684 6.6576 5.5757 4.5034 + 3.2980 2.1742 1.0172 -0.3202 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* 1.0000 NpO2(CO3)2-- -2.0000 CO3-- +* -1.0000 NpO2++ +* ref-state data: +* logK = 14.000 [source: 84lem ] +* delG0f = -461.682 kcal/mol [calculated] +* delH0f = -521.770 kcal/mol [calculated] +* S0PrTr = 40.631 cal/(mol*K) [calculated] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2(CO3)2--- + sp.type = aqueous +* EQ3/6 = com + revised = 13-dec-1993 +* mol.wt. = 389.065 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 2.0000 C 1.0000 Np 8.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2(CO3)2--- -2.0000 H+ + 1.0000 NpO2+ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.5939 13.6576 12.5738 11.5255 + 10.3606 9.2924 8.2116 6.9620 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* 1.0000 NpO2(CO3)2--- -2.0000 CO3-- +* -1.0000 NpO2+ +* ref-state data: +* logK = 7.000 [source: 84lem ] +* delG0f = -480.622 kcal/mol [calculated] +* delH0f = -549.642 kcal/mol [calculated] +* S0PrTr = 26.291 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2(CO3)3(5-) + sp.type = aqueous +* EQ3/6 = com + revised = 13-dec-1993 +* mol.wt. = 449.074 g/mol +* DHazero = 4.0 + charge = -5.0 +**** + 3 element(s): + 3.0000 C 1.0000 Np 11.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2(CO3)3(5-) -3.0000 H+ + 1.0000 NpO2+ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.5834 22.4864 21.1058 19.5916 + 17.6924 15.7721 13.7040 11.2894 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* 1.0000 NpO2(CO3)3(5-) -3.0000 CO3-- +* -1.0000 NpO2+ +* ref-state data: +* logK = 8.500 [source: 84lem ] +* delG0f = -608.859 kcal/mol [calculated] +* delH0f = -711.667 kcal/mol [calculated] +* S0PrTr = 19.120 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2(CO3)3---- + sp.type = aqueous +* EQ3/6 = com + revised = 13-dec-1993 +* mol.wt. = 449.074 g/mol +* DHazero = 4.0 + charge = -4.0 +**** + 3 element(s): + 3.0000 C 1.0000 Np 11.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2(CO3)3---- -3.0000 H+ + 1.0000 NpO2++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.6429 10.5864 10.5026 10.3176 + 9.8952 9.3086 8.4900 7.2562 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* 1.0000 NpO2(CO3)3---- -3.0000 CO3-- +* -1.0000 NpO2++ +* ref-state data: +* logK = 20.400 [source: 84lem ] +* delG0f = -596.604 kcal/mol [calculated] +* delH0f = -699.601 kcal/mol [calculated] +* S0PrTr = 2.868 cal/(mol*K) [calculated] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2CO3- + sp.type = aqueous +* EQ3/6 = com + revised = 13-dec-1993 +* mol.wt. = 329.056 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 C 1.0000 Np 5.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2CO3- -1.0000 H+ + 1.0000 HCO3- 1.0000 NpO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.8524 5.7288 4.4815 3.3989 + 2.3888 1.6257 0.9948 0.3849 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* 1.0000 NpO2CO3- -1.0000 CO3-- +* -1.0000 NpO2+ +* ref-state data: +* logK = 4.600 [source: 84lem ] +* delG0f = -351.157 kcal/mol [calculated] +* delH0f = -382.113 kcal/mol [calculated] +* S0PrTr = 47.801 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2Cl(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 21-jul-1986 +* mol.wt. = 304.500 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Cl 1.0000 Np 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpO2Cl(aq) 1.0000 Cl- + 1.0000 NpO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.4000 0.1000 0.0000 + 0.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2Cl(aq) -1.0000 Cl- +* -1.0000 NpO2+ +* ref-state data: +* logK = -0.400 [source: 84lem ] +* delG0f = -249.524 kcal/mol [calculated] +* delH0f = -269.986 kcal/mol [calculated] +* S0PrTr = 19.120 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2Cl+ + sp.type = aqueous +* EQ3/6 = com + revised = 23-nov-1988 +* mol.wt. = 304.500 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cl 1.0000 Np 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpO2Cl+ 1.0000 Cl- + 1.0000 NpO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.2000 -0.2000 -1.0000 + -2.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2Cl+ -1.0000 Cl- +* -1.0000 NpO2++ +* ref-state data: +* logK = -0.200 [source: 84lem ] +* delG0f = -221.307 kcal/mol [calculated] +* delH0f = -242.814 kcal/mol [calculated] +* S0PrTr = 0.000 cal/(mol*K) [calculated] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2F(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 21-jul-1986 +* mol.wt. = 288.045 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 F 1.0000 Np 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpO2F(aq) 1.0000 F- + 1.0000 NpO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.0000 -1.6000 -2.2000 + -2.8000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2F(aq) -1.0000 F- +* -1.0000 NpO2+ +* ref-state data: +* logK = 1.000 [source: 84lem ] +* delG0f = -287.394 kcal/mol [calculated] +* delH0f = -305.709 kcal/mol [calculated] +* S0PrTr = 23.901 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2F+ + sp.type = aqueous +* EQ3/6 = com + revised = 23-nov-1988 +* mol.wt. = 288.045 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 F 1.0000 Np 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpO2F+ 1.0000 F- + 1.0000 NpO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.6000 -4.7000 -4.8000 + -5.2000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2F+ -1.0000 F- +* -1.0000 NpO2++ +* ref-state data: +* logK = 4.600 [source: 84lem ] +* delG0f = -263.816 kcal/mol [calculated] +* delH0f = -285.598 kcal/mol [calculated] +* S0PrTr = -3.346 cal/(mol*K) [calculated] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2F2(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 21-jul-1986 +* mol.wt. = 307.044 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 F 1.0000 Np 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpO2F2(aq) 1.0000 NpO2++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.8000 -7.9000 -8.1000 + -8.5000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2F2(aq) -2.0000 F- +* -1.0000 NpO2++ +* ref-state data: +* logK = 7.800 [source: 84lem ] +* delG0f = -335.522 kcal/mol [calculated] +* delH0f = -365.337 kcal/mol [calculated] +* S0PrTr = 9.560 cal/(mol*K) [calculated] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2H2PO4(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 08-dec-1993 +* mol.wt. = 366.034 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 H 1.0000 Np 6.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2H2PO4(aq) 1.0000 H+ + 1.0000 HPO4-- 1.0000 NpO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.6000 -0.3000 0.0000 + 0.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2H2PO4(aq) -1.0000 H+ +* -1.0000 HPO4-- -1.0000 NpO2+ +* ref-state data: +* logK = 0.600 [source: 84lem ] +* delG0f = -479.819 kcal/mol [calculated] +* delH0f = -538.087 kcal/mol [calculated] +* S0PrTr = 4.780 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2H2PO4+ + sp.type = aqueous +* EQ3/6 = com + revised = 08-dec-1993 +* mol.wt. = 366.034 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 H 1.0000 Np 6.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2H2PO4+ 1.0000 H+ + 1.0000 HPO4-- 1.0000 NpO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.3000 -1.9000 -2.0000 + -1.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2H2PO4+ -1.0000 H+ +* -1.0000 HPO4-- -1.0000 NpO2++ +* ref-state data: +* logK = 2.300 [source: 84lem ] +* delG0f = -453.649 kcal/mol [calculated] +* delH0f = -512.249 kcal/mol [calculated] +* S0PrTr = -11.950 cal/(mol*K) [calculated] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2HPO4(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 21-jul-1986 +* mol.wt. = 365.026 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 H 1.0000 Np 6.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpO2HPO4(aq) 1.0000 HPO4-- + 1.0000 NpO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.2000 -8.2000 -8.0000 + -9.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2HPO4(aq) -1.0000 HPO4-- +* -1.0000 NpO2++ +* ref-state data: +* logK = 8.200 [source: 84lem ] +* delG0f = -461.698 kcal/mol [calculated] +* delH0f = -516.022 kcal/mol [calculated] +* S0PrTr = 2.390 cal/(mol*K) [calculated] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2HPO4- + sp.type = aqueous +* EQ3/6 = com + revised = 23-nov-1988 +* mol.wt. = 365.026 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 H 1.0000 Np 6.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpO2HPO4- 1.0000 HPO4-- + 1.0000 NpO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.5000 -4.5000 -6.0000 + -7.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2HPO4- -1.0000 HPO4-- +* -1.0000 NpO2+ +* ref-state data: +* logK = 3.500 [source: 84lem ] +* delG0f = -483.775 kcal/mol [calculated] +* delH0f = -530.642 kcal/mol [calculated] +* S0PrTr = 43.021 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2OH(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 08-dec-1993 +* mol.wt. = 286.054 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 1.0000 Np 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2OH(aq) -1.0000 H+ + 1.0000 H2O 1.0000 NpO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.9000 8.2000 7.6000 + 7.2000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2OH(aq) -1.0000 H2O +* -1.0000 NpO2+ 1.0000 H+ +* ref-state data: +* logK = -8.900 [source: 84lem ] +* delG0f = -263.236 kcal/mol [calculated] +* delH0f = -291.635 kcal/mol [calculated] +* S0PrTr = 5.975 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2OH+ + sp.type = aqueous +* EQ3/6 = com + revised = 08-dec-1993 +* mol.wt. = 286.054 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 1.0000 Np 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2OH+ -1.0000 H+ + 1.0000 H2O 1.0000 NpO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.2000 4.4000 3.7000 + 3.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2OH+ -1.0000 H2O +* -1.0000 NpO2++ 1.0000 H+ +* ref-state data: +* logK = -5.200 [source: 84lem ] +* delG0f = -239.794 kcal/mol [calculated] +* delH0f = -263.608 kcal/mol [calculated] +* S0PrTr = 5.736 cal/(mol*K) [calculated] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2SO4(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 03-apr-1990 +* mol.wt. = 365.110 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 Np 6.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpO2SO4(aq) 1.0000 NpO2++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.3000 -3.8000 -4.6000 + -5.8000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2SO4(aq) -1.0000 NpO2++ +* -1.0000 SO4-- +* ref-state data: +* logK = 3.300 [source: 84lem ] +* delG0f = -372.633 kcal/mol [calculated] +* delH0f = -418.308 kcal/mol [calculated] +* S0PrTr = 13.623 cal/(mol*K) [calculated] +* Selec = 0.851 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpO2SO4- + sp.type = aqueous +* EQ3/6 = com + revised = 23-nov-1988 +* mol.wt. = 365.110 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 1.0000 Np 6.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpO2SO4- 1.0000 NpO2+ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.4000 -0.7000 -0.9000 + -0.9000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpO2SO4- -1.0000 NpO2+ +* -1.0000 SO4-- +* ref-state data: +* logK = 0.400 [source: 84lem ] +* delG0f = -397.166 kcal/mol [calculated] +* delH0f = -446.571 kcal/mol [calculated] +* S0PrTr = 16.730 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpOH++ + sp.type = aqueous +* EQ3/6 = com + revised = 08-dec-1993 +* mol.wt. = 254.055 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 Np 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Np+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.0000 6.1000 5.3000 + 4.5000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpOH++ -1.0000 H2O +* -1.0000 Np+++ 1.0000 H+ +* ref-state data: +* logK = -7.000 [source: 84lem ] +* delG0f = -170.728 kcal/mol [calculated] +* delH0f = -182.322 kcal/mol [calculated] +* S0PrTr = -17.925 cal/(mol*K) [calculated] +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpOH+++ + sp.type = aqueous +* EQ3/6 = com + revised = 13-dec-1993 +* mol.wt. = 254.055 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 1.0000 Np 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpOH+++ -1.0000 H+ + 1.0000 H2O 1.0000 Np++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.0000 0.1000 -0.7000 + -1.4000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpOH+++ -1.0000 H2O +* -1.0000 Np++++ 1.0000 H+ +* ref-state data: +* logK = -1.000 [source: 84lem ] +* delG0f = -175.519 kcal/mol [calculated] +* delH0f = -189.013 kcal/mol [calculated] +* S0PrTr = -39.914 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +NpSO4++ + sp.type = aqueous +* EQ3/6 = com + revised = 23-nov-1988 +* mol.wt. = 333.112 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 Np 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 NpSO4++ 1.0000 Np++++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.5000 -6.0000 -6.6000 + -7.5000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 NpSO4++ -1.0000 Np++++ +* -1.0000 SO4-- +* ref-state data: +* logK = 5.500 [source: 84lem ] +* delG0f = -305.629 kcal/mol [calculated] +* delH0f = -345.331 kcal/mol [calculated] +* S0PrTr = -46.606 cal/(mol*K) [calculated] +* Selec = 1.094 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +OH- + sp.type = aqueous +* EQ3/6 = com, alt, sup, pit + revised = 30-jun-1993 +* mol.wt. = 17.007 g/mol +* DHazero = 3.5 + charge = -1.0 +**** + 2 element(s): + 1.0000 H 1.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 OH- -1.0000 H+ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.9398 13.9951 13.0272 12.2551 + 11.6308 11.2836 11.1675 11.3002 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -37.595 kcal/mol [reported] +* delH0f = -54.977 kcal/mol [reported] +* S0PrTr = -2.560 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Octanal(aq) CH3(CH2)6CHO + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 128.214 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 16.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Octanal(aq) -0.5000 O2(g) + 1.0000 Acetic_acid(aq) 3.0000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.3228 11.8014 11.3460 11.0520 + 10.8938 10.8989 11.0482 11.3933 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sch/sho ] +* delG0f = -20.310 kcal/mol [reported] +* delH0f = -83.550 kcal/mol [reported] +* S0PrTr = 73.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Octanoate C7H15COO- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 143.206 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 C 15.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Octanoate -3.0000 O2(g) + -1.0000 H+ 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 242.5439 221.5659 197.5039 175.5791 + 154.0740 137.2026 123.6710 112.6941 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -76.770 kcal/mol [reported] +* delH0f = -151.580 kcal/mol [reported] +* S0PrTr = 58.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Octanoic_acid(aq) C7H15COOH + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 144.214 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 16.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Octanoic_acid(aq) -3.0000 O2(g) + 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 237.6411 216.6694 192.5237 170.4558 + 148.7434 131.6430 117.8505 106.5413 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -83.450 kcal/mol [reported] +* delH0f = -151.050 kcal/mol [reported] +* S0PrTr = 82.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Oxalate C2O4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 88.020 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 2.0000 C 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Oxalate -2.0000 H+ + -1.0000 H2O 1.0000 Acetic_acid(aq) + 1.5000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -100.0980 -90.1801 -78.5384 -67.6537 + -56.6311 -47.6146 -39.9660 -33.1661 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -161.100 kcal/mol [reported] +* delH0f = -197.200 kcal/mol [reported] +* S0PrTr = 10.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +P2O7---- + sp.type = aqueous +* EQ3/6 = com, alt, pit + revised = 01-jul-1993 +* mol.wt. = 173.943 g/mol +* DHazero = 4.0 + charge = -4.0 +**** + 2 element(s): + 7.0000 O 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 P2O7---- -1.0000 H2O + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.1181 3.7463 3.1524 2.3903 + 1.2573 -0.0337 -1.5572 -3.5891 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -1919.000 kj/mol [reported] +* delG0f = -1919.709 kj/mol [calculated] +* delH0f = -2271.100 kj/mol [reported] +* S0PrTr = -117.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +PH4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-aug-1983 +* mol.wt. = 35.006 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 4.0000 H 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 PH4+ -2.0000 O2(g) + 1.0000 HPO4-- 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 206.9442 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 92.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PO3F-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-aug-1983 +* mol.wt. = 97.970 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 F 3.0000 O 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 PO3F-- -1.0000 H2O + 1.0000 F- 1.0000 H+ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.1993 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1174.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PO4--- + sp.type = aqueous +* EQ3/6 = com, alt, sup, pit + revised = 01-jul-1993 +* mol.wt. = 94.971 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 2 element(s): + 4.0000 O 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 PO4--- -1.0000 H+ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.6048 12.3218 12.1275 12.0760 + 12.1809 12.4313 12.8214 13.3896 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -243.500 kcal/mol [reported] +* delH0f = -305.300 kcal/mol [reported] +* S0PrTr = -53.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Ala)+ Pb(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 295.286 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 6.0000 H 1.0000 N + 2.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.0699 5.3649 4.3897 3.3715 + 2.2408 1.2309 0.3004 -0.5914 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -87.191 kcal/mol [reported] +* delH0f = -120.275 kcal/mol [reported] +* S0PrTr = 58.688 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Ala)2(aq) Pb(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 383.372 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 12.0000 H 2.0000 N + 4.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Ala)2(aq) -2.0000 H+ + 1.0000 Pb++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.9879 12.4897 10.3975 8.2030 + 5.7767 3.6507 1.7687 0.0976 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -166.271 kcal/mol [reported] +* delH0f = -239.191 kcal/mol [reported] +* S0PrTr = 110.416 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(BrO3)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 463.004 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 Br 6.0000 O 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pb(BrO3)2(aq) 1.0000 Pb++ + 2.0000 BrO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.1939 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -16.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb(But)+ Pb(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 294.298 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 2.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9404 3.0075 2.9122 2.7058 + 2.3918 2.0463 1.6729 1.2635 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -92.817 kcal/mol [reported] +* delH0f = -126.856 kcal/mol [reported] +* S0PrTr = 47.238 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(But)2(aq) Pb(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 381.397 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 4.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(But)2(aq) -2.0000 H+ + 1.0000 Pb++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.4963 6.6359 6.3670 5.8129 + 4.9904 4.1242 3.2536 2.4000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -179.077 kcal/mol [reported] +* delH0f = -253.472 kcal/mol [reported] +* S0PrTr = 88.982 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 16-feb-1991 +* mol.wt. = 325.289 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(CH3COO)2(aq) -2.0000 H+ + 1.0000 Pb++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.1701 6.1133 5.8242 5.4134 + 4.8841 4.3665 3.8619 3.3659 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -186.890 kcal/mol [reported] +* delH0f = -229.460 kcal/mol [reported] +* S0PrTr = 69.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(CH3COO)3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 384.334 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 6.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(CH3COO)3- -3.0000 H+ + 1.0000 Pb++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.7453 8.9720 8.8643 8.5206 + 7.9794 7.4054 6.8373 6.3063 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -277.750 kcal/mol [reported] +* delH0f = -348.760 kcal/mol [reported] +* S0PrTr = 88.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(CO3)2-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-sep-1996 +* mol.wt. = 327.218 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 2.0000 C 6.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(CO3)2-- -2.0000 H+ + 1.0000 Pb++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 11.2576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Pb(CO3)2-- -2.0000 CO3-- +* -1.0000 Pb++ +* ref-state data: +* logK = 9.400 [source: 96car ] +* delG0f = -270.916 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb(ClO3)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 374.102 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 Cl 6.0000 O 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pb(ClO3)2(aq) 1.0000 Pb++ + 2.0000 ClO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.5133 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -36.860 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb(For)+ Pb(CHO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 252.218 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 2.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(For)+ -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9013 1.8633 1.7986 1.7399 + 1.6880 1.6471 1.6042 1.5544 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -92.150 kcal/mol [reported] +* delH0f = -100.688 kcal/mol [reported] +* S0PrTr = 37.138 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(For)2(aq) Pb(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 297.235 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 4.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(For)2(aq) -2.0000 H+ + 1.0000 Pb++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.4227 4.3658 4.2836 4.2363 + 4.2420 4.2983 4.3897 4.5242 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -177.718 kcal/mol [reported] +* delH0f = -202.038 kcal/mol [reported] +* S0PrTr = 65.665 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Gly)+ Pb(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 281.259 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 4.0000 H 1.0000 N + 2.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Gly)+ -1.0000 H+ + 1.0000 Glycine(aq) 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.9472 4.3086 3.4577 2.5864 + 1.6282 0.7747 -0.0151 -0.7810 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -88.450 kcal/mol [reported] +* delH0f = -112.312 kcal/mol [reported] +* S0PrTr = 56.918 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Gly)2(aq) Pb(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 355.319 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 8.0000 H 2.0000 N + 4.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Gly)2(aq) -2.0000 H+ + 1.0000 Pb++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.0977 10.6968 8.8527 6.9871 + 4.9769 3.2484 1.7366 0.4032 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -168.353 kcal/mol [reported] +* delH0f = -222.992 kcal/mol [reported] +* S0PrTr = 106.330 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Glyc)+ Pb(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 282.244 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 3.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Glyc)+ -1.0000 H+ + 1.0000 Glycolic_acid(aq) 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.5165 1.5335 1.4624 1.3412 + 1.1724 0.9936 0.8023 0.5955 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -130.018 kcal/mol [reported] +* delH0f = -154.267 kcal/mol [reported] +* S0PrTr = 41.638 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Glyc)2(aq) Pb(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 357.288 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 6.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Glyc)2(aq) -2.0000 H+ + 1.0000 Pb++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.5320 3.5873 3.4478 3.1934 + 2.8435 2.4969 2.1683 1.8788 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -253.616 kcal/mol [reported] +* delH0f = -308.946 kcal/mol [reported] +* S0PrTr = 76.105 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Lac)+ Pb(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 296.271 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 3.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Lac)+ -1.0000 H+ + 1.0000 Lactic_acid(aq) 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.5336 1.5833 1.5123 1.3635 + 1.1407 0.8956 0.6270 0.3267 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -131.350 kcal/mol [reported] +* delH0f = -163.610 kcal/mol [reported] +* S0PrTr = 47.338 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Lac)2(aq) Pb(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 385.342 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 6.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Lac)2(aq) -2.0000 H+ + 1.0000 Pb++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.5742 3.6760 3.4816 3.0928 + 2.5290 1.9464 1.3696 0.8184 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -256.295 kcal/mol [reported] +* delH0f = -327.120 kcal/mol [reported] +* S0PrTr = 89.213 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(OH)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 241.215 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(OH)2(aq) -2.0000 H+ + 1.0000 Pb++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.0902 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Pb(OH)2(aq) -2.0000 OH- +* -1.0000 Pb++ +* ref-state data: +* logK = 10.900 [source: 89smi/mar ] +* delG0f = -95.770 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb(OH)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 258.222 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(OH)3- -3.0000 H+ + 1.0000 Pb++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 28.0852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Pb(OH)3- -3.0000 OH- +* -1.0000 Pb++ +* ref-state data: +* logK = 13.900 [source: 89smi/mar ] +* delG0f = -137.458 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb(Pent)+ Pb(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 308.325 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 2.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Pent)+ -1.0000 H+ + 1.0000 Pb++ 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9382 3.0471 2.9059 2.5802 + 2.0712 1.5069 0.9015 0.2459 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -90.793 kcal/mol [reported] +* delH0f = -133.322 kcal/mol [reported] +* S0PrTr = 53.738 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Pent)2(aq) Pb(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 409.451 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 18.0000 H 4.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Pent)2(aq) -2.0000 H+ + 1.0000 Pb++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.5180 6.7246 6.2881 5.3762 + 3.9979 2.5266 1.0345 -0.4461 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -175.016 kcal/mol [reported] +* delH0f = -265.793 kcal/mol [reported] +* S0PrTr = 103.988 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Prop)+ Pb(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 280.272 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 2.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Prop)+ -1.0000 H+ + 1.0000 Pb++ 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4827 2.5567 2.4847 2.3145 + 2.0523 1.7616 1.4437 1.0880 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -95.672 kcal/mol [reported] +* delH0f = -122.252 kcal/mol [reported] +* S0PrTr = 41.938 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(Prop)2(aq) Pb(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 353.343 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 4.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(Prop)2(aq) -2.0000 H+ + 1.0000 Pb++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.0258 6.1631 5.9446 5.4858 + 4.8075 4.0948 3.3743 2.6541 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -184.202 kcal/mol [reported] +* delH0f = -244.164 kcal/mol [reported] +* S0PrTr = 76.746 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(SCN)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 323.367 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 2.0000 N 1.0000 Pb + 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pb(SCN)2(aq) 1.0000 Pb++ + 2.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.2455 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 154.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb2OH+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 431.407 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 2.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb2OH+++ -1.0000 H+ + 1.0000 H2O 2.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.3951 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Pb2OH+++ -2.0000 Pb++ +* -1.0000 OH- +* ref-state data: +* logK = 7.600 [source: 89smi/mar ] +* delG0f = -59.383 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb3(OH)4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 689.629 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 3.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb3(OH)4++ -4.0000 H+ + 3.0000 Pb++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 23.8803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Pb3(OH)4++ -4.0000 OH- +* -3.0000 Pb++ +* ref-state data: +* logK = 32.100 [source: 89smi/mar ] +* delG0f = -211.302 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb4(OH)4++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 896.829 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 4.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb4(OH)4++++ -4.0000 H+ + 4.0000 H2O 4.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 20.8803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Pb4(OH)4++++ -4.0000 OH- +* -4.0000 Pb++ +* ref-state data: +* logK = 35.100 [source: 89smi/mar ] +* delG0f = -221.105 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb6(OH)8++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. =1379.259 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 8.0000 H 8.0000 O 6.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb6(OH)8++++ -8.0000 H+ + 6.0000 Pb++ 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 43.5606 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Pb6(OH)8++++ -8.0000 OH- +* -6.0000 Pb++ +* ref-state data: +* logK = 68.400 [source: 89smi/mar ] +* delG0f = -428.334 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbBr+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 287.104 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Br 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbBr+ 1.0000 Br- + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.1831 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -134.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbBr2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 367.008 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Br 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbBr2(aq) 1.0000 Pb++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.5062 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -240.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbBr3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 446.912 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 Br 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbBr3- 1.0000 Pb++ + 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.2336 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -343.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbBrO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 335.102 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Br 3.0000 O 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbBrO3+ 1.0000 BrO3- + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.9373 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -16.330 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 16-feb-1991 +* mol.wt. = 266.245 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 PbCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3097 2.3603 2.3172 2.2119 + 2.0470 1.8594 1.6466 1.3999 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -97.250 kcal/mol [reported] +* delH0f = -115.880 kcal/mol [reported] +* S0PrTr = 36.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +PbCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-sep-1996 +* mol.wt. = 267.209 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 PbCO3(aq) -1.0000 H+ + 1.0000 HCO3- 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.7488 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 PbCO3(aq) -1.0000 CO3-- +* -1.0000 Pb++ +* ref-state data: +* logK = 6.580 [source: 96car ] +* delG0f = -140.878 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 242.653 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbCl+ 1.0000 Cl- + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.4101 -1.4374 -1.5775 -1.8132 + -2.1856 -2.6399 -3.2008 -3.9412 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -39.050 kcal/mol [reported] +* delH0f = -38.630 kcal/mol [reported] +* S0PrTr = 28.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +PbCl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 278.105 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbCl2(aq) 1.0000 Pb++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.9439 -2.0026 -2.2400 -2.6267 + -3.2317 -3.9702 -4.8903 -6.1311 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -71.200 kcal/mol [reported] +* delH0f = -77.700 kcal/mol [reported] +* S0PrTr = 47.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +PbCl3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 313.558 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbCl3- 1.0000 Pb++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6468 -1.6881 -1.9412 -2.3777 + -3.0764 -3.9383 -5.0153 -6.4647 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -102.150 kcal/mol [reported] +* delH0f = -117.700 kcal/mol [reported] +* S0PrTr = 59.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +PbCl4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 349.011 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbCl4-- 1.0000 Pb++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.7420 -1.4909 -1.5239 -1.8630 + -2.5709 -3.5238 -4.7326 -6.3218 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -133.260 kcal/mol [reported] +* delH0f = -161.230 kcal/mol [reported] +* S0PrTr = 59.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +PbClO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 290.651 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cl 3.0000 O 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbClO3+ 1.0000 ClO3- + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.2208 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -30.580 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbF+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 22-dec-1988 +* mol.wt. = 226.198 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 F 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbF+ 1.0000 F- + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.8284 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -310.370 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbF2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1980 +* mol.wt. = 245.197 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 F 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbF2(aq) 1.0000 Pb++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.6132 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -596.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbH2PO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-jul-1990 +* mol.wt. = 304.187 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 PbH2PO4+ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.5000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 PbH2PO4+ -1.0000 H+ +* -1.0000 HPO4-- -1.0000 Pb++ +* ref-state data: +* logK = 1.500 [source: 76smi/mar ] +* delG0f = -268.066 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbHPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 16-apr-1990 +* mol.wt. = 303.179 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbHPO4(aq) 1.0000 HPO4-- + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 PbHPO4(aq) -1.0000 HPO4-- +* -1.0000 Pb++ +* ref-state data: +* logK = 3.100 [source: 72nri 2 ] +* delG0f = -270.249 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbI+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 334.104 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 I 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbI+ 1.0000 I- + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.9597 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -87.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbI2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 461.009 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 I 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbI2(aq) 1.0000 Pb++ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.7615 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -143.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbI3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 587.913 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 I 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbI3- 1.0000 Pb++ + 3.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.3355 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -198.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbI4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 714.818 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 I 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbI4-- 1.0000 Pb++ + 4.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.0672 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -254.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbNO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 269.205 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 N 3.0000 O 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbNO3+ 1.0000 NO3- + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.2271 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -141.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 224.207 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 PbOH+ -1.0000 H+ + 1.0000 H2O 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.6951 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 PbOH+ -1.0000 OH- +* -1.0000 Pb++ +* ref-state data: +* logK = 6.300 [source: 89smi/mar ] +* delG0f = -51.900 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbP2O7-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 381.143 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 7.0000 O 2.0000 P 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 PbP2O7-- -1.0000 H2O + 1.0000 Pb++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.4136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2007.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbSCN+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 265.284 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 N 1.0000 Pb + 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbSCN+ 1.0000 Pb++ + 1.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.9827 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 63.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PdCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 31-oct-1990 +* mol.wt. = 141.873 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Pd +**** + 3 species in aqueous dissociation reaction: + -1.0000 PdCl+ 1.0000 Cl- + 1.0000 Pd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.6745 -6.0993 -5.5851 -5.2561 + -5.1041 -5.1673 -5.4237 -5.9124 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sas/sho ] +* delG0f = 2.500 kcal/mol [reported] +* delH0f = -5.500 kcal/mol [reported] +* S0PrTr = -6.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +PdCl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 31-oct-1990 +* mol.wt. = 177.325 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Pd +**** + 3 species in aqueous dissociation reaction: + -1.0000 PdCl2(aq) 1.0000 Pd++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.9192 -10.7327 -9.6589 -8.9563 + -8.6072 -8.6999 -9.1941 -10.1809 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sas/sho ] +* delG0f = -35.200 kcal/mol [reported] +* delH0f = -53.600 kcal/mol [reported] +* S0PrTr = 0.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +PdCl3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 31-oct-1990 +* mol.wt. = 212.778 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Pd +**** + 3 species in aqueous dissociation reaction: + -1.0000 PdCl3- 1.0000 Pd++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -14.8875 -13.0937 -11.4308 -10.2859 + -9.5953 -9.4890 -9.8644 -10.7645 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sas/sho ] +* delG0f = -69.800 kcal/mol [reported] +* delH0f = -102.000 kcal/mol [reported] +* S0PrTr = -3.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +PdCl4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 31-oct-1990 +* mol.wt. = 248.231 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Pd +**** + 3 species in aqueous dissociation reaction: + -1.0000 PdCl4-- 1.0000 Pd++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -17.8028 -15.1615 -12.5941 -10.6837 + -9.2979 -8.6855 -8.6772 -9.2758 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sas/sho ] +* delG0f = -104.000 kcal/mol [reported] +* delH0f = -154.000 kcal/mol [reported] +* S0PrTr = -21.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +PdO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 31-oct-1990 +* mol.wt. = 122.419 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 O 1.0000 Pd +**** + 4 species in aqueous dissociation reaction: + -1.0000 PdO(aq) -2.0000 H+ + 1.0000 H2O 1.0000 Pd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3228 2.1900 2.0713 1.9969 + 1.9457 1.8987 1.8165 1.6518 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sas/sho ] +* delG0f = -11.500 kcal/mol [reported] +* delH0f = -24.700 kcal/mol [reported] +* S0PrTr = -9.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +PdOH+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 31-oct-1990 +* mol.wt. = 123.427 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Pd +**** + 4 species in aqueous dissociation reaction: + -1.0000 PdOH+ -1.0000 H+ + 1.0000 H2O 1.0000 Pd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.0337 1.0905 1.1314 1.1551 + 1.1635 1.1507 1.1128 1.0411 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sas/sho ] +* delG0f = -13.000 kcal/mol [reported] +* delH0f = -27.000 kcal/mol [reported] +* S0PrTr = -13.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pentanal(aq) CH3(CH2)3CHO + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 86.134 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 5.0000 C 10.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pentanal(aq) -0.5000 O2(g) + 1.0000 Acetic_acid(aq) 1.5000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 30.7243 28.2684 25.5219 23.0769 + 20.7371 18.9550 17.5800 16.5409 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sch/sho ] +* delG0f = -27.020 kcal/mol [reported] +* delH0f = -67.100 kcal/mol [reported] +* S0PrTr = 53.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pentanoate C4H9COO- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 101.125 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 5.0000 C 9.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pentanoate -1.0000 H+ + 1.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.8319 4.8452 4.9366 5.0879 + 5.3179 5.5895 5.9208 6.3732 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -82.630 kcal/mol [reported] +* delH0f = -134.380 kcal/mol [reported] +* S0PrTr = 38.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Phenylalanine(aq) C9H11NO2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 165.192 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 9.0000 C 11.0000 H 1.0000 N + 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Phenylalanine(aq) -3.5000 NH3(aq) + -3.2500 O2(g) -0.5000 H2O + 4.5000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 241.5730 218.8733 192.4722 168.0202 + 143.5753 123.9761 107.8838 94.4400 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -49.500 kcal/mol [reported] +* delH0f = -110.080 kcal/mol [reported] +* S0PrTr = 52.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pimelate C7H10O4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 158.154 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 7.0000 C 10.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pimelate -2.0000 H+ + -1.0000 H2O -1.0000 O2(g) + 3.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 92.1199 85.1111 77.3423 70.5857 + 64.3676 59.9022 56.7433 54.7183 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -158.860 kcal/mol [reported] +* delH0f = -234.960 kcal/mol [reported] +* S0PrTr = 39.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pimelic_acid(aq) C7H12O4 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 160.170 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 7.0000 C 12.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pimelic_acid(aq) -1.0000 H2O + -1.0000 O2(g) 3.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 82.1981 75.2008 67.2067 59.9852 + 52.9889 47.5833 43.3204 39.9338 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -172.380 kcal/mol [reported] +* delH0f = -253.720 kcal/mol [reported] +* S0PrTr = 89.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pm(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 267.018 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 6.0000 O 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pm(CO3)2- -2.0000 H+ + 1.0000 Pm+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.9576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Pm(CO3)2- 1.0000 Pm+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -12.700 [source: 95spa/bru ] +* delG0f = -428.159 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pm(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 338.959 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 8.0000 O 2.0000 P + 1.0000 Pm +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pm(HPO4)2- 1.0000 Pm+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Pm(HPO4)2- 1.0000 Pm+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -9.200 [source: 95spa/bru ] +* delG0f = -691.623 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pm(OH)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 181.015 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pm(OH)2+ -2.0000 H+ + 1.0000 Pm+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 16.7902 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Pm(OH)2+ 1.0000 Pm+++ +* 2.0000 OH- +* ref-state data: +* logK = -11.200 [source: 95spa/bru ] +* delG0f = -248.921 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pm(OH)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 198.022 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pm(OH)3(aq) -3.0000 H+ + 1.0000 Pm+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 26.1852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Pm(OH)3(aq) 1.0000 Pm+++ +* 3.0000 OH- +* ref-state data: +* logK = -15.800 [source: 95spa/bru ] +* delG0f = -292.792 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pm(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 336.943 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 8.0000 O 2.0000 P 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pm(PO4)2--- -2.0000 H+ + 1.0000 Pm+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.6837 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Pm(PO4)2--- 1.0000 Pm+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -19.960 [source: 95spa/bru ] +* delG0f = -672.682 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pm(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 339.127 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 O 1.0000 Pm 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pm(SO4)2- 1.0000 Pm+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Pm(SO4)2- 1.0000 Pm+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -5.200 [source: 95spa/bru ] +* delG0f = -521.406 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PmCO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 207.009 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 PmCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 Pm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.6288 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PmCO3+ 1.0000 CO3-- +* 1.0000 Pm+++ +* ref-state data: +* logK = -7.700 [source: 95spa/bru ] +* delG0f = -295.147 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PmCl++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 182.453 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Pm +**** + 3 species in aqueous dissociation reaction: + -1.0000 PmCl++ 1.0000 Cl- + 1.0000 Pm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.3400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PmCl++ 1.0000 Cl- +* 1.0000 Pm+++ +* ref-state data: +* logK = -0.340 [source: 95spa/bru ] +* delG0f = -190.294 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PmF++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 165.998 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Pm +**** + 3 species in aqueous dissociation reaction: + -1.0000 PmF++ 1.0000 F- + 1.0000 Pm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PmF++ 1.0000 F- +* 1.0000 Pm+++ +* ref-state data: +* logK = -3.800 [source: 95spa/bru ] +* delG0f = -230.976 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PmH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 243.987 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 PmH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Pm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.6054 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PmH2PO4++ 1.0000 H2PO4- +* 1.0000 Pm+++ +* ref-state data: +* logK = -2.400 [source: 95spa/bru ] +* delG0f = -431.866 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PmHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 208.017 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 3.0000 O + 1.0000 Pm +**** + 3 species in aqueous dissociation reaction: + -1.0000 PmHCO3++ 1.0000 HCO3- + 1.0000 Pm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PmHCO3++ 1.0000 HCO3- +* 1.0000 Pm+++ +* ref-state data: +* logK = -2.100 [source: 95spa/bru ] +* delG0f = -301.598 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PmHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 242.979 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Pm +**** + 3 species in aqueous dissociation reaction: + -1.0000 PmHPO4+ 1.0000 HPO4-- + 1.0000 Pm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.5000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PmHPO4+ 1.0000 HPO4-- +* 1.0000 Pm+++ +* ref-state data: +* logK = -5.500 [source: 95spa/bru ] +* delG0f = -426.265 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PmNO3++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 209.005 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 N 3.0000 O 1.0000 Pm +**** + 3 species in aqueous dissociation reaction: + -1.0000 PmNO3++ 1.0000 NO3- + 1.0000 Pm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PmNO3++ 1.0000 NO3- +* 1.0000 Pm+++ +* ref-state data: +* logK = -1.100 [source: 95spa/bru ] +* delG0f = -186.459 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PmOH++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 164.007 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 PmOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Pm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.9951 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PmOH++ 1.0000 OH- +* 1.0000 Pm+++ +* ref-state data: +* logK = -6.000 [source: 95spa/bru ] +* delG0f = -204.232 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PmPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 241.971 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 P 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 PmPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 Pm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.3718 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PmPO4(aq) 1.0000 PO4--- +* 1.0000 Pm+++ +* ref-state data: +* logK = -11.950 [source: 95spa/bru ] +* delG0f = -418.254 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PmSO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 243.064 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 4.0000 O 1.0000 Pm 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 PmSO4+ 1.0000 Pm+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.5000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PmSO4+ 1.0000 Pm+++ +* 1.0000 SO4-- +* ref-state data: +* logK = -3.500 [source: 95spa/bru ] +* delG0f = -341.156 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pr(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 258.997 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pr(CH3COO)2+ -2.0000 H+ + 1.0000 Pr+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3857 4.8525 5.2290 5.4814 + 5.6559 5.7289 5.7223 5.6523 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -345.500 kcal/mol [reported] +* delH0f = -406.710 kcal/mol [reported] +* S0PrTr = -6.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pr(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 318.042 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 6.0000 O + 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pr(CH3COO)3(aq) -3.0000 H+ + 1.0000 Pr+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.4606 8.2023 8.8895 9.4471 + 9.9561 10.3215 10.5679 10.7131 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -435.690 kcal/mol [reported] +* delH0f = -526.750 kcal/mol [reported] +* S0PrTr = 7.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pr(CO3)2- + sp.type = aqueous +* EQ3/6 = com + revised = 19-sep-1996 +* mol.wt. = 260.926 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 6.0000 O 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pr(CO3)2- -2.0000 H+ + 1.0000 Pr+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.1076 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Pr(CO3)2- 1.0000 Pr+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -12.550 [source: 95spa/bru ] +* delG0f = -432.103 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pr(HPO4)2- + sp.type = aqueous +* EQ3/6 = com + revised = 19-sep-1996 +* mol.wt. = 332.866 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 8.0000 O 2.0000 P + 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pr(HPO4)2- 1.0000 Pr+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Pr(HPO4)2- 1.0000 Pr+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -8.900 [source: 95spa/bru ] +* delG0f = -695.362 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pr(PO4)2--- + sp.type = aqueous +* EQ3/6 = com + revised = 19-sep-1996 +* mol.wt. = 330.850 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 8.0000 O 2.0000 P 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pr(PO4)2--- -2.0000 H+ + 1.0000 Pr+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.5637 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Pr(PO4)2--- 1.0000 Pr+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -19.080 [source: 95spa/bru ] +* delG0f = -675.630 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pr(SO4)2- + sp.type = aqueous +* EQ3/6 = com + revised = 19-sep-1996 +* mol.wt. = 333.035 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 O 1.0000 Pr 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pr(SO4)2- 1.0000 Pr+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Pr(SO4)2- 1.0000 Pr+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -4.900 [source: 95spa/bru ] +* delG0f = -525.145 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 199.952 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 PrCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7922 2.0451 2.2309 2.3327 + 2.3733 2.3544 2.2919 2.1961 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -254.570 kcal/mol [reported] +* delH0f = -287.880 kcal/mol [reported] +* S0PrTr = -26.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.917 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 PrCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.7287 2.7722 2.8472 2.9371 + 3.0251 3.0522 2.9716 2.6903 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -299.100 kcal/mol [reported] +* delH0f = -311.600 kcal/mol [reported] +* S0PrTr = -41.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 176.360 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrCl++ 1.0000 Cl- + 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1378 -0.3086 -0.6550 -1.1157 + -1.7459 -2.4313 -3.1964 -4.1095 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -194.400 kcal/mol [reported] +* delH0f = -205.300 kcal/mol [reported] +* S0PrTr = -23.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 211.813 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrCl2+ 1.0000 Pr+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2118 -0.0308 -0.4994 -1.1170 + -1.9753 -2.9421 -4.0762 -5.5190 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -225.400 kcal/mol [reported] +* delH0f = -243.800 kcal/mol [reported] +* S0PrTr = -6.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 247.266 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrCl3(aq) 1.0000 Pr+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4916 0.3203 -0.0121 -0.4666 + -1.1501 -2.0068 -3.1352 -4.7530 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -256.300 kcal/mol [reported] +* delH0f = -285.200 kcal/mol [reported] +* S0PrTr = 0.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 282.718 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrCl4- 1.0000 Pr+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.6875 0.7447 0.8237 0.8780 + 0.8357 0.6054 0.0843 -0.9430 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -287.100 kcal/mol [reported] +* delH0f = -329.500 kcal/mol [reported] +* S0PrTr = -2.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 159.906 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrF++ 1.0000 F- + 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.9124 -4.2221 -4.7326 -5.3426 + -6.1206 -6.9281 -7.8033 -8.8217 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -235.700 kcal/mol [reported] +* delH0f = -243.400 kcal/mol [reported] +* S0PrTr = -15.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 178.904 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrF2+ 1.0000 Pr+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.1929 -7.3447 -7.7218 -8.2569 + -9.0340 -9.9427 -11.0439 -12.4800 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -307.300 kcal/mol [reported] +* delH0f = -325.600 kcal/mol [reported] +* S0PrTr = -10.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 197.903 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrF3(aq) 1.0000 Pr+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.8366 -9.6610 -9.6197 -9.7397 + -10.1007 -10.7186 -11.6816 -13.1999 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -377.800 kcal/mol [reported] +* delH0f = -410.800 kcal/mol [reported] +* S0PrTr = -20.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 216.901 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 F 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrF4- 1.0000 Pr+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.3077 -11.5375 -10.6797 -9.9268 + -9.2866 -8.9877 -9.1027 -9.8401 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -447.700 kcal/mol [reported] +* delH0f = -500.700 kcal/mol [reported] +* S0PrTr = -47.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 237.895 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 PrH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.9937 -9.5950 -9.4501 -9.6050 + -10.0967 -10.8378 -11.8273 -13.1669 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -436.000 kcal/mol [reported] +* delH0f = -481.500 kcal/mol [reported] +* S0PrTr = -27.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 201.925 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 3.0000 O + 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrHCO3++ 1.0000 HCO3- + 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.2144 -1.9190 -1.7714 -1.8071 + -2.0371 -2.4149 -2.9312 -3.6326 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -305.500 kcal/mol [reported] +* delH0f = -336.800 kcal/mol [reported] +* S0PrTr = -28.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrHPO4+ + sp.type = aqueous +* EQ3/6 = com + revised = 19-sep-1996 +* mol.wt. = 236.887 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrHPO4+ 1.0000 HPO4-- + 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PrHPO4+ 1.0000 HPO4-- +* 1.0000 Pr+++ +* ref-state data: +* logK = -5.400 [source: 95spa/bru ] +* delG0f = -430.277 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 202.913 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 N 3.0000 O 1.0000 Pr +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrNO3++ 1.0000 NO3- + 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.1732 -0.6546 -0.2341 -0.0038 + 0.0491 -0.0835 -0.3786 -0.8711 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -190.000 kcal/mol [reported] +* delH0f = -224.900 kcal/mol [reported] +* S0PrTr = -34.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 156.907 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 O 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 PrO+ -2.0000 H+ + 1.0000 H2O 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.8191 17.2900 14.4877 12.0230 + 9.6812 7.8795 6.4242 5.1844 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -195.700 kcal/mol [reported] +* delH0f = -209.000 kcal/mol [reported] +* S0PrTr = 12.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 172.906 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 2.0000 O 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 PrO2- -4.0000 H+ + 1.0000 Pr+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 42.1878 37.5852 32.5265 28.1258 + 24.0234 20.9719 18.6441 16.8590 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -224.700 kcal/mol [reported] +* delH0f = -233.400 kcal/mol [reported] +* S0PrTr = 37.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 173.914 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 2.0000 O 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 PrO2H(aq) -3.0000 H+ + 1.0000 Pr+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 30.4095 26.5901 22.4844 18.9990 + 15.8317 13.5247 11.7669 10.3485 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -239.700 kcal/mol [reported] +* delH0f = -250.100 kcal/mol [reported] +* S0PrTr = 47.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 157.915 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 PrOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.6173 8.2740 6.7376 5.3462 + 3.9844 2.9043 2.0091 1.2348 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -208.000 kcal/mol [reported] +* delH0f = -217.700 kcal/mol [reported] +* S0PrTr = -4.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrPO4(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 19-sep-1996 +* mol.wt. = 235.879 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 P 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 PrPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 Pr+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.7218 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 PrPO4(aq) 1.0000 PO4--- +* 1.0000 Pr+++ +* ref-state data: +* logK = -11.600 [source: 95spa/bru ] +* delG0f = -421.925 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PrSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 236.971 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 4.0000 O 1.0000 Pr 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 PrSO4+ 1.0000 Pr+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.6211 3.6870 2.4996 1.3081 + -0.0213 -1.2799 -2.5891 -4.1314 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -335.500 kcal/mol [reported] +* delH0f = -381.500 kcal/mol [reported] +* S0PrTr = -13.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Propanal(aq) CH3CH2CHO + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 58.080 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 C 6.0000 H 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Propanal(aq) -0.5000 O2(g) + 0.5000 Ethylene(aq) 1.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 42.0026 38.3399 34.1613 30.3692 + 26.6606 23.7544 21.4180 19.5012 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sch/sho ] +* delG0f = -32.730 kcal/mol [reported] +* delH0f = -57.360 kcal/mol [reported] +* S0PrTr = 39.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Propane(aq) C3H8 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 44.097 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 C 8.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 Propane(aq) -0.5000 H2O + 0.2500 O2(g) 1.5000 Ethane(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -19.7845 -17.9424 -15.7936 -13.8008 + -11.8069 -10.2055 -8.8841 -7.7637 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -1.963 kcal/mol [reported] +* delH0f = -30.490 kcal/mol [reported] +* S0PrTr = 33.370 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Propanoate C2H5COO- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 24-mar-1993 +* mol.wt. = 73.072 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 C 5.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Propanoate -1.0000 H+ + 1.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.9057 4.8892 4.9381 5.0579 + 5.2747 5.5572 5.9197 6.4229 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -86.780 kcal/mol [reported] +* delH0f = -122.630 kcal/mol [reported] +* S0PrTr = 26.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pu(HPO4)2(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 435.959 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 H 8.0000 O 2.0000 P + 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pu(HPO4)2(aq) 1.0000 Pu++++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -23.5989 -23.8483 -24.6042 -25.9172 + -28.2919 -31.6710 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 80lem/tre ] +* delG0f = -2796.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 88.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pu(HPO4)3-- + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 531.938 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 3.0000 H 12.0000 O 3.0000 P + 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pu(HPO4)3-- 1.0000 Pu++++ + 3.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -33.7511 -33.4599 -33.6193 -34.3733 + -35.9027 -37.9518 -40.6564 -44.3358 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -3940.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 130.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pu(HPO4)4---- + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 627.917 g/mol +* DHazero = 4.0 + charge = -4.0 +**** + 4 element(s): + 4.0000 H 16.0000 O 4.0000 P + 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pu(HPO4)4---- 1.0000 Pu++++ + 4.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -44.7295 -43.2467 -42.1818 -42.0023 + -42.8799 -44.6983 -47.5508 -51.8221 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -5085.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 46.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pu(OH)2++ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 278.015 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pu(OH)2++ -2.0000 H+ + 1.0000 Pu++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.5449 2.3235 0.9906 -0.1617 + -1.2227 -1.9953 -2.5854 -3.0469 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -942.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -44.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pu(OH)3+ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 295.022 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pu(OH)3+ -3.0000 H+ + 1.0000 Pu++++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.8700 5.2810 3.5460 2.0295 + 0.6040 -0.4624 -1.3068 -1.9968 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1163.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 44.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pu(OH)4(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 312.029 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pu(OH)4(aq) -4.0000 H+ + 1.0000 Pu++++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.1881 9.5174 7.3930 5.2620 + 2.7980 0.3444 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 80lem/tre ] +* delG0f = -1376.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 75.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pu(SO4)2(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 436.127 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 O 1.0000 Pu 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pu(SO4)2(aq) 1.0000 Pu++++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.7106 -10.2456 -11.1919 -12.4204 + -14.2948 -16.6989 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 80lem/tre ] +* delG0f = -2029.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -17.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Pu(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 436.127 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 O 1.0000 Pu 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pu(SO4)2- 1.0000 Pu+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.3200 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Pu(SO4)2- -2.0000 SO4-- +* -1.0000 Pu+++ +* ref-state data: +* logK = 6.320 [source: 92pal/sil ] +* delG0f = -502.771 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuF+++ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 262.998 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 2 element(s): + 1.0000 F 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuF+++ 1.0000 F- + 1.0000 Pu++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.4600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 PuF+++ -1.0000 F- +* -1.0000 Pu++++ +* ref-state data: +* logK = 8.460 [source: 84nas/cle ] +* delG0f = -193.987 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuF2++ + sp.type = aqueous +* EQ3/6 = com + revised = 03-apr-1990 +* mol.wt. = 281.997 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 2.0000 F 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuF2++ 1.0000 Pu++++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -15.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 PuF2++ -2.0000 F- +* -1.0000 Pu++++ +* ref-state data: +* logK = 15.400 [source: 84nas/cle ] +* delG0f = -270.795 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuF3+ + sp.type = aqueous +* EQ3/6 = com + revised = 03-apr-1990 +* mol.wt. = 300.995 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 3.0000 F 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuF3+ 1.0000 Pu++++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 PuF3+ -3.0000 F- +* -1.0000 Pu++++ +* ref-state data: +* logK = 5.300 [source: 84nas/cle ] +* delG0f = -324.356 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuF4(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 03-apr-1990 +* mol.wt. = 319.994 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 4.0000 F 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuF4(aq) 1.0000 Pu++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 PuF4(aq) -4.0000 F- +* -1.0000 Pu++++ +* ref-state data: +* logK = 4.200 [source: 84nas/cle ] +* delG0f = -390.195 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 1.043 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuH2PO4++ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 340.987 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 PuH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Pu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.2793 -9.6817 -10.2720 -10.9251 + -11.7132 -12.5149 -13.4097 -14.5366 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1723.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 63.000 j/(mol*K) [reported] +* Selec = 3.561 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuHPO4++ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 339.979 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuHPO4++ 1.0000 HPO4-- + 1.0000 Pu++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.4245 -13.0103 -13.8298 -14.7314 + -15.8179 -16.9036 -18.0783 -19.4816 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1645.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -38.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2(CO3)2-- + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 396.017 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 2.0000 C 8.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 PuO2(CO3)2-- -2.0000 H+ + 1.0000 PuO2++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.5740 5.7428 4.7504 3.7576 + 2.6275 1.5605 0.4466 -0.8577 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1898.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 175.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2Cl+ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 311.452 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cl 2.0000 O 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuO2Cl+ 1.0000 Cl- + 1.0000 PuO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.3617 0.2084 -0.0560 -0.4081 + -0.9029 -1.4499 -2.0755 -2.8385 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -887.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 3.800 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2F+ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 294.997 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 F 2.0000 O 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuO2F+ 1.0000 F- + 1.0000 PuO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.7832 -5.6674 -5.6204 -5.6834 + -5.8899 -6.2090 -6.6543 -7.2750 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1071.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -10.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2F2(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 313.996 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 F 2.0000 O 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuO2F2(aq) 1.0000 PuO2++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.2727 -10.9669 -10.7726 -10.7679 + -11.0785 -11.7620 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 80lem/tre ] +* delG0f = -1383.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 44.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2F3- + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 332.994 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 F 2.0000 O 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuO2F3- 1.0000 PuO2++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -16.4078 -15.9160 -15.3803 -14.8849 + -14.4465 -14.1937 -14.1786 -14.5934 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1693.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 79.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2F4-- + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 351.992 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 4.0000 F 2.0000 O 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuO2F4-- 1.0000 PuO2++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -19.4700 -18.7628 -18.1100 -17.6843 + -17.5476 -17.7746 -18.4171 -19.7012 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1991.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 85.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2H2PO4+ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 372.986 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 H 6.0000 O 1.0000 P + 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 PuO2H2PO4+ 1.0000 H+ + 1.0000 HPO4-- 1.0000 PuO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.3720 -11.2059 -11.1588 -11.2610 + -11.5518 -12.0017 -12.6480 -13.6027 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1910.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 71.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2OH(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 293.006 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 3.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 PuO2OH(aq) -1.0000 H+ + 1.0000 H2O 1.0000 PuO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.7563 9.6674 8.3646 7.1261 + 5.8135 4.6480 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 80lem/tre ] +* delG0f = -1032.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 96.000 j/(mol*K) [reported] +* Selec = 4.576 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2OH+ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 293.006 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 3.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 PuO2OH+ -1.0000 H+ + 1.0000 H2O 1.0000 PuO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.3761 5.6379 4.8149 4.0753 + 3.3545 2.7915 2.3300 1.9400 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -961.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 26.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuO2SO4(aq) + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 372.062 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 O 1.0000 Pu 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuO2SO4(aq) 1.0000 PuO2++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.9953 -3.2658 -3.7135 -4.2608 + -5.0585 -6.0481 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 80lem/tre ] +* delG0f = -1520.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 61.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuOH++ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 261.007 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 PuOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Pu+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.8374 7.9680 6.9913 6.1055 + 5.2322 4.5413 3.9693 3.4819 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -770.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -88.000 j/(mol*K) [reported] +* Selec = 3.561 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuOH+++ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 261.007 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 PuOH+++ -1.0000 H+ + 1.0000 H2O 1.0000 Pu++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.2940 0.5048 -0.3581 -1.0963 + -1.7613 -2.2312 -2.5739 -2.8256 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -715.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -167.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuSO4+ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 340.064 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 4.0000 O 1.0000 Pu 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuSO4+ 1.0000 Pu+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.3349 -3.4935 -3.8729 -4.4532 + -5.3323 -6.3489 -7.5489 -9.0467 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1343.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -50.000 j/(mol*K) [reported] +* Selec = 3.561 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +PuSO4++ + sp.type = aqueous +* EQ3/6 = com + revised = 15-dec-1993 +* mol.wt. = 340.064 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 4.0000 O 1.0000 Pu 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuSO4++ 1.0000 Pu++++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.6472 -5.7710 -6.1042 -6.6296 + -7.4367 -8.3801 -9.5064 -10.9299 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lem/tre ] +* delG0f = -1259.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = -218.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Ra(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 344.114 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Ra +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ra(CH3COO)2(aq) -2.0000 H+ + 1.0000 Ra++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.1319 7.9018 7.4270 6.8592 + 6.1899 5.5765 5.0086 4.4748 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -312.940 kcal/mol [reported] +* delH0f = -353.260 kcal/mol [reported] +* S0PrTr = 78.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +RaCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 285.070 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Ra +**** + 4 species in aqueous dissociation reaction: + -1.0000 RaCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Ra++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.8478 3.7090 3.4532 3.1579 + 2.8100 2.4802 2.1514 1.8003 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -223.900 kcal/mol [reported] +* delH0f = -239.380 kcal/mol [reported] +* S0PrTr = 48.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Rb(CH3COO)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 203.557 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Rb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Rb(CH3COO)2- -2.0000 H+ + 1.0000 Rb+ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.6892 9.7636 9.7583 9.7318 + 9.7288 9.7778 9.8935 10.1167 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -244.000 kcal/mol [reported] +* delH0f = -292.490 kcal/mol [reported] +* S0PrTr = 68.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +RbBr(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 165.372 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Br 1.0000 Rb +**** + 3 species in aqueous dissociation reaction: + -1.0000 RbBr(aq) 1.0000 Br- + 1.0000 Rb+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.4258 1.2168 0.9436 0.6600 + 0.3285 -0.0056 -0.3809 -0.8718 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -91.010 kcal/mol [reported] +* delH0f = -85.730 kcal/mol [reported] +* S0PrTr = 54.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +RbCH3COO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 144.512 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Rb +**** + 4 species in aqueous dissociation reaction: + -1.0000 RbCH3COO(aq) -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Rb+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7884 4.7279 4.6336 4.5534 + 4.4984 4.4827 4.4960 4.5330 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -156.110 kcal/mol [reported] +* delH0f = -174.950 kcal/mol [reported] +* S0PrTr = 53.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +RbCl(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 120.921 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Rb +**** + 3 species in aqueous dissociation reaction: + -1.0000 RbCl(aq) 1.0000 Cl- + 1.0000 Rb+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.1583 0.9595 0.6999 0.4274 + 0.1033 -0.2296 -0.6093 -1.1099 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -97.870 kcal/mol [reported] +* delH0f = -96.800 kcal/mol [reported] +* S0PrTr = 48.560 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +RbF(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 104.466 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 F 1.0000 Rb +**** + 3 species in aqueous dissociation reaction: + -1.0000 RbF(aq) 1.0000 F- + 1.0000 Rb+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.9441 -0.9602 -1.0121 -1.0915 + -1.2223 -1.4032 -1.6656 -2.0785 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -136.450 kcal/mol [reported] +* delH0f = -139.710 kcal/mol [reported] +* S0PrTr = 31.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +RbI(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 212.372 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 1.0000 I 1.0000 Rb +**** + 3 species in aqueous dissociation reaction: + -1.0000 RbI(aq) 1.0000 I- + 1.0000 Rb+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.9147 0.8136 0.6646 0.4907 + 0.2620 0.0053 -0.3086 -0.7462 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -79.100 kcal/mol [reported] +* delH0f = -71.920 kcal/mol [reported] +* S0PrTr = 56.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ru(Cl)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 171.975 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ru(Cl)2+ 1.0000 Ru+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.7527 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -110.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru(Cl)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 207.428 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ru(Cl)3(aq) 1.0000 Ru+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.2976 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -245.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru(OH)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 135.085 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Ru +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ru(OH)2+ -2.0000 H+ + 1.0000 Ru+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.5148 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -280.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru(OH)2Cl+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 170.537 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 Cl 2.0000 H 2.0000 O + 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ru(OH)2Cl+ 1.0000 Cl- + 1.0000 Ru(OH)2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.3858 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -361.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru(OH)2Cl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 205.990 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 Cl 2.0000 H 2.0000 O + 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ru(OH)2Cl2(aq) 1.0000 Ru(OH)2++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.8081 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -494.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru(OH)2Cl3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 241.443 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 3.0000 Cl 2.0000 H 2.0000 O + 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ru(OH)2Cl3- 1.0000 Ru(OH)2++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.6172 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -624.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru(OH)2Cl4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 276.895 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 4.0000 Cl 2.0000 H 2.0000 O + 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ru(OH)2Cl4-- 1.0000 Ru(OH)2++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.7052 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -762.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru(OH)2SO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 231.148 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 H 6.0000 O 1.0000 Ru + 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ru(OH)2SO4(aq) 1.0000 Ru(OH)2++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.7941 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -976.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru(OH)4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-mar-1990 +* mol.wt. = 169.099 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Ru +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ru(OH)4(aq) -2.0000 H+ + 0.5000 O2(g) 1.0000 Ru++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.5830 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87rar 1 ] +* delG0f = -655.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 293.197 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 O 1.0000 Ru 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ru(SO4)2- 1.0000 Ru+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0627 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -1333.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ru4(OH)12++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 608.368 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 12.0000 H 12.0000 O 4.0000 Ru +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ru4(OH)12++++ -4.0000 H+ + 4.0000 H2O 4.0000 Ru(OH)2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.1960 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -1877.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuCl+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 136.523 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuCl+ 1.0000 Cl- + 1.0000 Ru++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.4887 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = 21.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuCl++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 136.523 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuCl++ 1.0000 Cl- + 1.0000 Ru+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.1742 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = 29.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuCl4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 242.881 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuCl4- 1.0000 Ru+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.1418 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -375.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuCl5-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 278.333 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 5.0000 Cl 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuCl5-- 1.0000 Ru+++ + 5.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.8457 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -505.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuCl6--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 313.786 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 2 element(s): + 6.0000 Cl 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuCl6--- 1.0000 Ru+++ + 6.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.4446 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -634.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuOH++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 118.077 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Ru +**** + 4 species in aqueous dissociation reaction: + -1.0000 RuOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Ru+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.2392 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -51.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 197.134 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 Ru 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuSO4(aq) 1.0000 Ru++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.3547 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -607.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuSO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-jan-1985 +* mol.wt. = 197.134 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 4.0000 O 1.0000 Ru 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuSO4+ 1.0000 Ru+++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.9518 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -582.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +S-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-jul-1993 +* mol.wt. = 32.066 g/mol +* DHazero = 5.0 + charge = -2.0 +**** + 1 element(s): + 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 S-- -1.0000 H+ + 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.7100 12.9351 12.0082 11.1018 + 10.1202 9.2545 8.4250 7.5568 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = 85.800 kj/mol [reported] +* delG0f = 85.800 kj/mol [calculated] +* delH0f = 33.100 kj/mol [reported] +* S0PrTr = -14.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +S2O5-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 14-apr-1992 +* mol.wt. = 144.129 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 5.0000 O 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 S2O5-- 1.0000 O2(g) + 1.0000 S2O3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -52.0852 -46.9857 -41.1293 -35.7772 + -30.5040 -26.3406 -22.9712 -20.1908 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -189.000 kcal/mol [reported] +* delH0f = -232.000 kcal/mol [reported] +* S0PrTr = 25.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SO2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1990 +* mol.wt. = 64.065 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 O 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 SO2(aq) -1.0000 H2O + 1.0000 SO3-- 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.7829 -9.0656 -9.7143 -10.6211 + -11.8861 -13.2630 -14.7822 -16.5735 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 89sho/hel ] +* delG0f = -71.980 kcal/mol [reported] +* delH0f = -77.194 kcal/mol [reported] +* S0PrTr = 38.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sb(OH)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 18-nov-1993 +* mol.wt. = 155.765 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Sb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sb(OH)2+ -1.0000 H2O + 1.0000 H+ 1.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.9260 -1.4900 -0.9950 -0.5400 + -0.1000 0.2500 0.5300 0.7600 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Sb(OH)2+ -1.0000 H2O +* 1.0000 H+ 1.0000 Sb(OH)3(aq) +* ref-state data: +* logK = -1.490 [source: 89spy/ree ] +* delG0f = -99.432 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sb(OH)2F(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-nov-1993 +* mol.wt. = 174.763 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 F 2.0000 H 2.0000 O + 1.0000 Sb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sb(OH)2F(aq) -1.0000 H2O + 1.0000 F- 1.0000 H+ + 1.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.5000 -7.1700 -6.3400 -5.8800 + -5.9100 -6.5600 -7.1900 -8.5400 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Sb(OH)2F(aq) -1.0000 H2O +* 1.0000 F- 1.0000 H+ +* 1.0000 Sb(OH)3(aq) +* ref-state data: +* logK = -7.170 [source: 89spy/ree ] +* delG0f = -174.521 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sb(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-aug-1993 +* mol.wt. = 189.779 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Sb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sb(OH)4- -1.0000 H+ + 1.0000 H2O 1.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.8100 11.9200 11.0800 10.4900 + 10.0600 9.8900 9.9200 10.0900 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Sb(OH)4- -1.0000 H+ +* 1.0000 H2O 1.0000 Sb(OH)3(aq) +* ref-state data: +* logK = 11.920 [source: 89spy/ree ] +* delG0f = -194.513 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sb2S4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-aug-1993 +* mol.wt. = 371.764 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 S 2.0000 Sb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sb2S4-- -6.0000 H2O + 2.0000 H+ 2.0000 Sb(OH)3(aq) + 4.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -43.3400 -39.1100 -34.9200 -31.6200 + -28.3300 -26.0500 -24.7700 -24.5200 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Sb2S4-- -6.0000 H2O +* 2.0000 H+ 2.0000 Sb(OH)3(aq) +* 4.0000 HS- +* ref-state data: +* logK = -39.110 [source: 89spy/ree ] +* delG0f = -9.963 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SbCl4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-nov-1993 +* mol.wt. = 263.561 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Sb +**** + 5 species in aqueous dissociation reaction: + -1.0000 SbCl4- -3.0000 H2O + 1.0000 Sb(OH)3(aq) 3.0000 H+ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0720 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -475.850 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sc(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 163.045 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Sc +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sc(CH3COO)2+ -2.0000 H+ + 1.0000 Sc+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9067 3.7237 4.4065 4.8535 + 5.1323 5.2159 5.1628 5.0092 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -324.640 kcal/mol [reported] +* delH0f = -389.320 kcal/mol [reported] +* S0PrTr = -27.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sc(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 222.090 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 6.0000 O + 1.0000 Sc +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sc(CH3COO)3(aq) -3.0000 H+ + 1.0000 Sc+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.3831 6.6777 7.8184 8.6271 + 9.2120 9.4915 9.5514 9.4484 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -415.370 kcal/mol [reported] +* delH0f = -511.840 kcal/mol [reported] +* S0PrTr = -20.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ScCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 104.001 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Sc +**** + 4 species in aqueous dissociation reaction: + -1.0000 ScCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Sc+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.0130 1.4294 1.7675 1.9768 + 2.0901 2.1009 2.0405 1.9289 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -233.010 kcal/mol [reported] +* delH0f = -268.100 kcal/mol [reported] +* S0PrTr = -42.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sebacate C10H16O4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.235 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 10.0000 C 16.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sebacate -2.5000 O2(g) + -2.0000 H+ -1.0000 H2O + 5.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 215.3931 197.5250 177.2465 159.0301 + 141.4922 128.0623 117.6215 109.5638 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -147.640 kcal/mol [reported] +* delH0f = -246.880 kcal/mol [reported] +* S0PrTr = 59.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sebacic_acid(aq) C10H18O4 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 202.251 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 10.0000 C 18.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sebacic_acid(aq) -2.5000 O2(g) + -1.0000 H2O 5.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 205.3860 187.5561 167.0829 148.4480 + 130.2127 115.9481 104.5363 95.2902 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -161.240 kcal/mol [reported] +* delH0f = -246.000 kcal/mol [reported] +* S0PrTr = 108.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Serine(aq) C3H7NO3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 105.094 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 3.0000 C 7.0000 H 1.0000 N + 3.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Serine(aq) -0.5000 NH3(aq) + -0.2500 O2(g) 0.5000 H2O + 1.5000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.9012 26.3731 23.4334 20.7136 + 17.9985 15.8240 14.0378 12.5380 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -122.100 kcal/mol [reported] +* delH0f = -170.800 kcal/mol [reported] +* S0PrTr = 46.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SiF6-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 30-mar-1992 +* mol.wt. = 142.076 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 6.0000 F 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 SiF6-- -2.0000 H2O + 1.0000 SiO2(aq) 4.0000 H+ + 6.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -27.6538 -26.2749 -25.2195 -24.6539 + -24.5343 -24.9194 -25.8185 -27.4359 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 88sho/hel ] +* delG0f = -525.700 kcal/mol [reported] +* delH0f = -571.000 kcal/mol [reported] +* S0PrTr = 29.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sm(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 268.449 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sm(CH3COO)2+ -2.0000 H+ + 1.0000 Sm+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.2050 4.7132 5.1030 5.3368 + 5.4607 5.4666 5.3841 5.2341 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -342.190 kcal/mol [reported] +* delH0f = -403.500 kcal/mol [reported] +* S0PrTr = -7.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Sm(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 327.494 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 6.0000 O + 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sm(CH3COO)3(aq) -3.0000 H+ + 1.0000 Sm+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.0588 7.8798 8.5931 9.1164 + 9.5309 9.7707 9.8749 9.8700 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -432.630 kcal/mol [reported] +* delH0f = -523.910 kcal/mol [reported] +* S0PrTr = 6.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Sm(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 270.378 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 6.0000 O 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sm(CO3)2- -2.0000 H+ + 1.0000 Sm+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.8576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Sm(CO3)2- 1.0000 Sm+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -12.800 [source: 95spa/bru ] +* delG0f = -428.944 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Sm(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 342.319 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 8.0000 O 2.0000 P + 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sm(HPO4)2- 1.0000 Sm+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Sm(HPO4)2- 1.0000 Sm+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -9.400 [source: 95spa/bru ] +* delG0f = -692.544 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Sm(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 218.389 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sm(OH)4- -4.0000 H+ + 1.0000 Sm+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 36.8803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Sm(OH)4- 1.0000 Sm+++ +* 4.0000 OH- +* ref-state data: +* logK = -19.100 [source: 95spa/bru ] +* delG0f = -335.537 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Sm(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 340.303 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 8.0000 O 2.0000 P 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sm(PO4)2--- -2.0000 H+ + 1.0000 Sm+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.2437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Sm(PO4)2--- 1.0000 Sm+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -20.400 [source: 95spa/bru ] +* delG0f = -673.931 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Sm(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 342.487 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sm(SO4)2- 1.0000 Sm+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Sm(SO4)2- 1.0000 Sm+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -5.200 [source: 95spa/bru ] +* delG0f = -522.054 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 209.405 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 SmCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.6447 1.9205 2.1198 2.2225 + 2.2516 2.2126 2.1249 2.0012 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -251.240 kcal/mol [reported] +* delH0f = -284.550 kcal/mol [reported] +* S0PrTr = -27.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 210.369 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 SmCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4137 2.4790 2.5955 2.7378 + 2.8916 2.9818 2.9603 2.7345 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -296.000 kcal/mol [reported] +* delH0f = -308.800 kcal/mol [reported] +* S0PrTr = -42.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 185.813 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmCl++ 1.0000 Cl- + 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1293 -0.3086 -0.6402 -1.0657 + -1.6394 -2.2627 -2.9643 -3.8141 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -190.900 kcal/mol [reported] +* delH0f = -201.700 kcal/mol [reported] +* S0PrTr = -24.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 221.265 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmCl2+ 1.0000 Sm+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.3002 0.0425 -0.4051 -0.9696 + -1.7410 -2.6113 -3.6459 -4.9890 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -221.800 kcal/mol [reported] +* delH0f = -240.300 kcal/mol [reported] +* S0PrTr = -7.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 256.718 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmCl3(aq) 1.0000 Sm+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5843 0.3936 0.0967 -0.2741 + -0.8228 -1.5306 -2.5057 -3.9702 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -252.700 kcal/mol [reported] +* delH0f = -281.700 kcal/mol [reported] +* S0PrTr = -0.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 292.171 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmCl4- 1.0000 Sm+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.7790 0.8180 0.9591 1.1440 + 1.3063 1.2999 1.0087 0.2111 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -283.500 kcal/mol [reported] +* delH0f = -326.200 kcal/mol [reported] +* S0PrTr = -4.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 169.358 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmF++ 1.0000 F- + 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.0559 -4.3687 -4.8582 -5.4274 + -6.1432 -6.8843 -7.6924 -8.6447 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -232.400 kcal/mol [reported] +* delH0f = -239.900 kcal/mol [reported] +* S0PrTr = -15.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 188.357 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmF2+ 1.0000 Sm+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.4925 -7.6379 -7.9693 -8.4287 + -9.0968 -9.8913 -10.8788 -12.2034 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -304.200 kcal/mol [reported] +* delH0f = -322.200 kcal/mol [reported] +* S0PrTr = -11.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 207.355 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmF3(aq) 1.0000 Sm+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.2119 -10.0275 -9.9183 -9.9250 + -10.1221 -10.5680 -11.3592 -12.7089 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -374.800 kcal/mol [reported] +* delH0f = -407.700 kcal/mol [reported] +* S0PrTr = -21.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 226.354 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 F 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmF4- 1.0000 Sm+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.7562 -11.9773 -11.0265 -10.1147 + -9.2422 -8.6977 -8.5658 -9.0608 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -444.800 kcal/mol [reported] +* delH0f = -497.700 kcal/mol [reported] +* S0PrTr = -48.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 247.347 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 SmH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.8292 -9.4484 -9.2995 -9.4291 + -9.8737 -10.5599 -11.4914 -12.7720 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -432.300 kcal/mol [reported] +* delH0f = -477.800 kcal/mol [reported] +* S0PrTr = -28.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 211.377 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 3.0000 O + 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmHCO3++ 1.0000 HCO3- + 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.7020 -1.7724 -2.0204 -2.3968 + -2.9444 -3.5624 -4.2692 -5.1259 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -301.800 kcal/mol [reported] +* delH0f = -327.900 kcal/mol [reported] +* S0PrTr = -11.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 246.339 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmHPO4+ 1.0000 HPO4-- + 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 SmHPO4+ 1.0000 HPO4-- +* 1.0000 Sm+++ +* ref-state data: +* logK = -5.600 [source: 95spa/bru ] +* delG0f = -427.050 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 212.365 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 N 3.0000 O 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmNO3++ 1.0000 NO3- + 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.3367 -0.8012 -0.3368 -0.0446 + 0.0914 0.0421 -0.1720 -0.5865 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -186.700 kcal/mol [reported] +* delH0f = -221.600 kcal/mol [reported] +* S0PrTr = -35.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 166.359 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 O 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 SmO+ -2.0000 H+ + 1.0000 H2O 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.9362 16.4837 13.7768 11.4054 + 9.1617 7.4418 6.0559 4.8766 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -193.300 kcal/mol [reported] +* delH0f = -206.500 kcal/mol [reported] +* S0PrTr = 11.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 182.359 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 2.0000 O 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 SmO2- -4.0000 H+ + 1.0000 Sm+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 39.3817 35.0197 30.2421 26.1023 + 22.2603 19.4169 17.2593 15.6171 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -224.700 kcal/mol [reported] +* delH0f = -233.500 kcal/mol [reported] +* S0PrTr = 35.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 183.367 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 2.0000 O 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 SmO2H(aq) -3.0000 H+ + 1.0000 Sm+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 29.6786 25.9304 21.8982 18.4678 + 15.3364 13.0348 11.2518 9.7644 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -237.100 kcal/mol [reported] +* delH0f = -247.700 kcal/mol [reported] +* S0PrTr = 45.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 167.367 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 SmOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.2966 7.9808 6.4838 5.1350 + 3.8216 2.7843 1.9268 1.1864 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -204.900 kcal/mol [reported] +* delH0f = -214.600 kcal/mol [reported] +* S0PrTr = -4.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-sep-1996 +* mol.wt. = 245.331 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 P 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 SmPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.2218 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 SmPO4(aq) 1.0000 PO4--- +* 1.0000 Sm+++ +* ref-state data: +* logK = -12.100 [source: 95spa/bru ] +* delG0f = -419.107 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +SmSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 246.424 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 SmSO4+ 1.0000 SO4-- + 1.0000 Sm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.3625 -3.6430 -4.0635 -4.5401 + -5.1517 -5.8330 -6.6672 -7.8107 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -342.000 kcal/mol [reported] +* delH0f = -377.800 kcal/mol [reported] +* S0PrTr = -13.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Sn(OH)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 17-apr-1992 +* mol.wt. = 152.725 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Sn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sn(OH)2(aq) -2.0000 H+ + 1.0000 Sn++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.5739 7.9102 7.1280 6.4376 + 5.7783 5.2865 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 69hel +* reference reaction: +* -1.0000 Sn(OH)2(aq) 1.0000 Sn++ +* 2.0000 OH- +* ref-state data: +* logK = -20.080 [source: 84jac/hel ] +* delG0f = -109.214 kcal/mol [calculated] +* delH0f = -128.683 kcal/mol [calculated] +* S0PrTr = 27.200 cal/(mol*K) [calculated] ++-------------------------------------------------------------------- +Sn(OH)2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 17-apr-1992 +* mol.wt. = 152.725 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Sn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sn(OH)2++ -2.0000 H+ + 1.0000 Sn++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.1784 0.1902 0.2357 0.2671 + 0.2624 0.2251 0.1427 0.0204 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* -1.0000 Sn(OH)2++ 1.0000 Sn++++ +* 2.0000 OH- +* ref-state data: +* logK = -27.800 [source: 84jac/hel ] +* delG0f = -112.516 kcal/mol [calculated] +* delH0f = -129.888 kcal/mol [calculated] +* S0PrTr = 3.000 cal/(mol*K) [calculated] ++-------------------------------------------------------------------- +Sn(OH)3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 17-apr-1992 +* mol.wt. = 169.732 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Sn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sn(OH)3+ -3.0000 H+ + 1.0000 Sn++++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.6055 -0.5148 -0.3624 -0.2386 + -0.1700 -0.1665 -0.2419 -0.3855 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* -1.0000 Sn(OH)3+ 1.0000 Sn++++ +* 3.0000 OH- +* ref-state data: +* logK = -42.500 [source: 84jac/hel ] +* delG0f = -170.165 kcal/mol [calculated] +* delH0f = -199.537 kcal/mol [calculated] +* S0PrTr = 18.500 cal/(mol*K) [calculated] ++-------------------------------------------------------------------- +Sn(OH)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 17-apr-1992 +* mol.wt. = 169.732 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Sn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sn(OH)3- -3.0000 H+ + 1.0000 Sn++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.9728 17.4052 15.7321 14.3415 + 13.1223 12.2765 11.6543 11.1611 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* -1.0000 Sn(OH)3- 1.0000 Sn++ +* 3.0000 OH- +* ref-state data: +* logK = -24.580 [source: 84jac/hel ] +* delG0f = -152.948 kcal/mol [calculated] +* delH0f = -184.417 kcal/mol [calculated] +* S0PrTr = 42.700 cal/(mol*K) [calculated] ++-------------------------------------------------------------------- +Sn(OH)4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-apr-1992 +* mol.wt. = 186.739 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Sn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sn(OH)4(aq) -4.0000 H+ + 1.0000 Sn++++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.0507 -0.8497 -0.6655 -0.4468 + -0.1912 0.0666 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 69hel +* reference reaction: +* -1.0000 Sn(OH)4(aq) 1.0000 Sn++++ +* 4.0000 OH- +* ref-state data: +* logK = -56.830 [source: 84jac/hel ] +* delG0f = -227.310 kcal/mol [calculated] +* delH0f = -268.682 kcal/mol [calculated] +* S0PrTr = 34.000 cal/(mol*K) [calculated] ++-------------------------------------------------------------------- +Sn(SO4)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-aug-1984 +* mol.wt. = 310.837 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sn(SO4)2(aq) 1.0000 Sn++++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.8072 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1481.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SnCl+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-aug-1984 +* mol.wt. = 154.163 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnCl+ 1.0000 Cl- + 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.9000 -1.0500 -1.2700 -1.5300 + -1.9000 -2.3500 -2.9400 -3.8600 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 SnCl+ 1.0000 Cl- +* 1.0000 Sn++ +* ref-state data: +* logK = -1.050 [source: 84jac/hel ] +* delG0f = -39.441 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SnCl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-aug-1984 +* mol.wt. = 189.615 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnCl2(aq) 1.0000 Sn++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6000 -1.7100 -1.9600 -2.2900 + -2.8800 -3.5900 -4.4900 -5.8700 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 SnCl2(aq) 1.0000 Sn++ +* 2.0000 Cl- +* ref-state data: +* logK = -1.710 [source: 84jac/hel ] +* delG0f = -71.721 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SnCl3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-aug-1984 +* mol.wt. = 225.068 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnCl3- 1.0000 Sn++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.4000 -1.6900 -2.1400 -2.6700 + -3.4500 -4.3100 -5.3300 -6.8100 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 SnCl3- 1.0000 Sn++ +* 3.0000 Cl- +* ref-state data: +* logK = -1.690 [source: 84jac/hel ] +* delG0f = -103.073 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SnF+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-aug-1984 +* mol.wt. = 137.708 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 F 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnF+ 1.0000 F- + 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.1300 -4.0800 -4.0300 -4.0600 + -4.1000 -4.2200 -4.5400 -5.1600 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 SnF+ 1.0000 F- +* 1.0000 Sn++ +* ref-state data: +* logK = -4.080 [source: 84jac/hel ] +* delG0f = -79.536 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SnF2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-aug-1984 +* mol.wt. = 156.707 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 F 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnF2(aq) 1.0000 Sn++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.7500 -6.6800 -6.6500 -6.7700 + -6.8500 -7.3000 -7.9000 -8.9200 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 SnF2(aq) 1.0000 Sn++ +* 2.0000 F- +* ref-state data: +* logK = -6.680 [source: 84jac/hel ] +* delG0f = -150.423 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SnF3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-aug-1984 +* mol.wt. = 175.705 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 F 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnF3- 1.0000 Sn++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.5300 -9.4600 -9.4400 -9.6300 + -9.7200 -10.0800 -10.6800 -11.7000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 SnF3- 1.0000 Sn++ +* 3.0000 F- +* ref-state data: +* logK = -9.460 [source: 84jac/hel ] +* delG0f = -221.556 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SnOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-apr-1992 +* mol.wt. = 135.717 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Sn +**** + 4 species in aqueous dissociation reaction: + -1.0000 SnOH+ -1.0000 H+ + 1.0000 H2O 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3211 3.9851 3.5931 3.2337 + 2.8774 2.5705 2.2707 1.9455 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* -1.0000 SnOH+ 1.0000 OH- +* 1.0000 Sn++ +* ref-state data: +* logK = -10.010 [source: 84jac/hel ] +* delG0f = -57.881 kcal/mol [calculated] +* delH0f = -65.349 kcal/mol [calculated] +* S0PrTr = 11.700 cal/(mol*K) [calculated] ++-------------------------------------------------------------------- +SnOH+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-apr-1992 +* mol.wt. = 135.717 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Sn +**** + 4 species in aqueous dissociation reaction: + -1.0000 SnOH+++ -1.0000 H+ + 1.0000 H2O 1.0000 Sn++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.6748 -0.6049 -0.5086 -0.4258 + -0.3620 -0.3286 -0.3276 -0.3539 +* +* gflag = 3 [reported logK data used] +* extrapolation algorithm: 64cri/cob +* reference reaction: +* -1.0000 SnOH+++ 1.0000 OH- +* 1.0000 Sn++++ +* ref-state data: +* logK = -14.600 [source: 84jac/hel ] +* delG0f = -56.913 kcal/mol [calculated] +* delH0f = -62.284 kcal/mol [calculated] +* S0PrTr = -12.500 cal/(mol*K) [calculated] ++-------------------------------------------------------------------- +SnSO4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 01-aug-1984 +* mol.wt. = 214.774 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnSO4++ 1.0000 SO4-- + 1.0000 Sn++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.1094 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -724.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sr(Ala)+ Sr(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 175.706 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 6.0000 H 1.0000 N + 2.0000 O 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.6306 9.6244 8.2957 6.9489 + 5.4907 4.2232 3.0919 2.0556 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -210.430 kcal/mol [reported] +* delH0f = -247.624 kcal/mol [reported] +* S0PrTr = 42.695 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Ala)2(aq) Sr(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 263.792 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 12.0000 H 2.0000 N + 4.0000 O 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Ala)2(aq) -2.0000 H+ + 1.0000 Sr++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.7079 19.7391 17.0860 14.3606 + 11.3919 8.8206 6.5636 4.5700 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -285.431 kcal/mol [reported] +* delH0f = -363.933 kcal/mol [reported] +* S0PrTr = 89.487 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(But)+ Sr(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 174.718 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 2.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.6857 4.6876 4.5098 4.2222 + 3.8242 3.4129 2.9927 2.5621 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -219.575 kcal/mol [reported] +* delH0f = -257.725 kcal/mol [reported] +* S0PrTr = 31.245 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(But)2(aq) Sr(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 261.817 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 4.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(But)2(aq) -2.0000 H+ + 1.0000 Sr++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.6654 9.7160 9.3242 8.6392 + 7.6679 6.6669 5.6723 4.7035 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -303.925 kcal/mol [reported] +* delH0f = -383.903 kcal/mol [reported] +* S0PrTr = 68.053 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 205.709 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(CH3COO)2(aq) -2.0000 H+ + 1.0000 Sr++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.7081 7.8212 7.7065 7.4364 + 7.0254 6.5837 6.1256 5.6551 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -313.610 kcal/mol [reported] +* delH0f = -363.740 kcal/mol [reported] +* S0PrTr = 42.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(For)+ Sr(CHO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 132.638 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 2.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(For)+ -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3585 2.3632 2.3401 2.3134 + 2.2889 2.2696 2.2495 2.2326 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -220.518 kcal/mol [reported] +* delH0f = -233.167 kcal/mol [reported] +* S0PrTr = 21.145 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(For)2(aq) Sr(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 177.655 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 4.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(For)2(aq) -2.0000 H+ + 1.0000 Sr++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.2340 5.2857 5.3075 5.3366 + 5.3975 5.4797 5.5773 5.7040 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -305.513 kcal/mol [reported] +* delH0f = -335.415 kcal/mol [reported] +* S0PrTr = 44.736 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Gly)+ Sr(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 161.679 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 4.0000 H 1.0000 N + 2.0000 O 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Gly)+ -1.0000 H+ + 1.0000 Glycine(aq) 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.7919 8.8283 7.5967 6.3717 + 5.0615 3.9309 2.9243 2.0001 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -211.334 kcal/mol [reported] +* delH0f = -239.307 kcal/mol [reported] +* S0PrTr = 40.925 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Gly)2(aq) Sr(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 235.739 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 8.0000 H 2.0000 N + 4.0000 O 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Gly)2(aq) -2.0000 H+ + 1.0000 Sr++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.0689 18.1764 15.7472 13.3287 + 10.7542 8.5633 6.6626 4.9953 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -287.199 kcal/mol [reported] +* delH0f = -347.420 kcal/mol [reported] +* S0PrTr = 85.401 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Glyc)+ Sr(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 162.664 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 3.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Glyc)+ -1.0000 H+ + 1.0000 Glycolic_acid(aq) 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.5089 2.5237 2.4427 2.3064 + 2.1179 1.9224 1.7210 1.5178 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -257.717 kcal/mol [reported] +* delH0f = -286.078 kcal/mol [reported] +* S0PrTr = 25.645 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Glyc)2(aq) Sr(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 237.708 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 6.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Glyc)2(aq) -2.0000 H+ + 1.0000 Sr++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.3136 5.3971 5.2694 5.0070 + 4.6276 4.2372 3.8534 3.4979 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -380.197 kcal/mol [reported] +* delH0f = -441.109 kcal/mol [reported] +* S0PrTr = 55.125 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Lac)+ Sr(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 176.691 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 3.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Lac)+ -1.0000 H+ + 1.0000 Lactic_acid(aq) 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.8167 2.8829 2.8233 2.6791 + 2.4574 2.2147 1.9562 1.6851 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -258.627 kcal/mol [reported] +* delH0f = -295.697 kcal/mol [reported] +* S0PrTr = 29.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Lac)2(aq) Sr(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 265.762 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 6.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Lac)2(aq) -2.0000 H+ + 1.0000 Sr++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.9179 6.0561 5.8828 5.4946 + 4.9114 4.2960 3.6779 3.0795 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -382.098 kcal/mol [reported] +* delH0f = -459.421 kcal/mol [reported] +* S0PrTr = 65.215 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Pent)+ Sr(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 188.745 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 2.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Pent)+ -1.0000 H+ + 1.0000 Pentanoic_acid(aq) 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.0331 5.0475 4.7902 4.3525 + 3.7294 3.0755 2.4047 1.7147 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -217.114 kcal/mol [reported] +* delH0f = -263.755 kcal/mol [reported] +* S0PrTr = 37.745 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Pent)2(aq) Sr(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 289.871 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 18.0000 H 4.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Pent)2(aq) -2.0000 H+ + 1.0000 Sr++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.3200 10.3845 9.7641 8.6658 + 7.0839 5.4346 3.7836 2.1590 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -299.073 kcal/mol [reported] +* delH0f = -395.432 kcal/mol [reported] +* S0PrTr = 83.059 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Prop)+ Sr(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 160.692 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 2.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Prop)+ -1.0000 H+ + 1.0000 Propanoic_acid(aq) 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.6864 4.6568 4.4582 4.1664 + 3.7807 3.3928 3.0021 2.6022 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -221.857 kcal/mol [reported] +* delH0f = -252.548 kcal/mol [reported] +* S0PrTr = 25.945 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(Prop)2(aq) Sr(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 233.763 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 4.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(Prop)2(aq) -2.0000 H+ + 1.0000 Sr++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.6421 9.6530 9.2685 8.6395 + 7.7737 6.8956 6.0266 5.1708 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -308.491 kcal/mol [reported] +* delH0f = -374.036 kcal/mol [reported] +* S0PrTr = 55.817 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SrCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 17-aug-1992 +* mol.wt. = 146.665 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.6531 3.6724 3.5857 3.4346 + 3.2207 2.9944 2.7557 2.5016 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -224.510 kcal/mol [reported] +* delH0f = -247.220 kcal/mol [reported] +* S0PrTr = 20.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SrCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 147.629 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrCO3(aq) -1.0000 H+ + 1.0000 HCO3- 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.0055 7.4635 6.8655 6.3400 + 5.8193 5.3621 4.8855 4.2787 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -264.860 kcal/mol [reported] +* delH0f = -288.620 kcal/mol [reported] +* S0PrTr = 8.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SrCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 123.073 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrCl+ 1.0000 Cl- + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.3194 0.2485 0.0460 -0.2570 + -0.7040 -1.2207 -1.8297 -2.6003 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -165.800 kcal/mol [reported] +* delH0f = -169.790 kcal/mol [reported] +* S0PrTr = 11.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SrF+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 19-feb-1991 +* mol.wt. = 106.618 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 F 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrF+ 1.0000 F- + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1165 -0.1393 -0.2903 -0.5435 + -0.9349 -1.4013 -1.9644 -2.6923 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -202.290 kcal/mol [reported] +* delH0f = -210.670 kcal/mol [reported] +* S0PrTr = -6.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SrH2PO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-nov-1993 +* mol.wt. = 184.607 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrH2PO4+ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.7300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 SrH2PO4+ -1.0000 H+ +* -1.0000 HPO4-- -1.0000 Sr++ +* ref-state data: +* logK = 0.730 [source: 76smi/mar ] +* delG0f = -396.066 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SrHPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 183.599 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrHPO4(aq) 1.0000 HPO4-- + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.0600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 SrHPO4(aq) -1.0000 HPO4-- +* -1.0000 Sr++ +* ref-state data: +* logK = 2.060 [source: 76smi/mar ] +* delG0f = -397.880 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SrNO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 06-dec-1984 +* mol.wt. = 149.625 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 N 3.0000 O 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrNO3+ 1.0000 NO3- + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 SrNO3+ -1.0000 NO3- +* -1.0000 Sr++ +* ref-state data: +* logK = 0.800 [source: 76smi/mar ] +* delG0f = -162.358 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SrOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-feb-1990 +* mol.wt. = 104.627 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrOH+ -1.0000 H+ + 1.0000 H2O 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 13.2900 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 SrOH+ -1.0000 H2O +* -1.0000 Sr++ 1.0000 H+ +* ref-state data: +* logK = -13.290 [source: 76bae/mes ] +* delG0f = -173.317 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SrP2O7-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 02-aug-1983 +* mol.wt. = 261.563 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 7.0000 O 2.0000 P 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrP2O7-- -1.0000 H2O + 1.0000 Sr++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.6537 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 SrP2O7-- -1.0000 P2O7---- +* -1.0000 Sr++ +* ref-state data: +* logK = 5.400 [source: 76smi/mar ] +* delG0f = -600.948 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SrSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-jan-1985 +* mol.wt. = 183.684 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrSO4(aq) 1.0000 SO4-- + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 SrSO4(aq) 1.0000 SO4-- +* 1.0000 Sr++ +* ref-state data: +* logK = -2.300 [source: 83rea ] +* delG0f = -315.828 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Suberate C8H12O4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 172.181 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 8.0000 C 12.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Suberate -2.0000 H+ + -1.5000 O2(g) -1.0000 H2O + 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 133.3290 122.6923 110.7392 100.1435 + 90.1264 82.6466 77.0343 72.9732 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -154.970 kcal/mol [reported] +* delH0f = -238.780 kcal/mol [reported] +* S0PrTr = 46.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Suberic_acid(aq) C8H14O4 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 174.197 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 14.0000 H 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Suberic_acid(aq) -1.5000 O2(g) + -1.0000 H2O 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 123.3920 112.7821 100.6210 89.5832 + 78.8227 70.4448 63.7788 58.4186 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -168.490 kcal/mol [reported] +* delH0f = -237.760 kcal/mol [reported] +* S0PrTr = 95.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Succinate C4H4O4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 116.073 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 4.0000 C 4.0000 H 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Succinate -2.0000 H+ + -1.0000 H2O 0.5000 O2(g) + 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -26.6125 -23.1247 -18.8515 -14.6331 + -10.0767 -6.0678 -2.3911 1.2036 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -164.380 kcal/mol [reported] +* delH0f = -217.350 kcal/mol [reported] +* S0PrTr = 19.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Tb(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 277.015 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tb(CH3COO)2+ -2.0000 H+ + 1.0000 Tb+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.4058 4.9625 5.3861 5.6315 + 5.7471 5.7305 5.6176 5.4332 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -342.250 kcal/mol [reported] +* delH0f = -405.780 kcal/mol [reported] +* S0PrTr = -14.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tb(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 336.059 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 6.0000 O + 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tb(CH3COO)3(aq) -3.0000 H+ + 1.0000 Tb+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.4533 8.3489 9.1067 9.6334 + 10.0122 10.1903 10.2175 10.1273 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -432.390 kcal/mol [reported] +* delH0f = -526.470 kcal/mol [reported] +* S0PrTr = -2.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tb(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 278.944 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 6.0000 O 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tb(CO3)2- -2.0000 H+ + 1.0000 Tb+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.5576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Tb(CO3)2- 1.0000 Tb+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -13.100 [source: 95spa/bru ] +* delG0f = -429.754 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tb(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 350.884 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 8.0000 O 2.0000 P + 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Tb(HPO4)2- 1.0000 Tb+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Tb(HPO4)2- 1.0000 Tb+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -9.700 [source: 95spa/bru ] +* delG0f = -693.353 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tb(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 348.868 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 8.0000 O 2.0000 P 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tb(PO4)2--- -2.0000 H+ + 1.0000 Tb+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.6437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Tb(PO4)2--- 1.0000 Tb+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -21.000 [source: 95spa/bru ] +* delG0f = -675.149 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tb(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 351.053 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Tb(SO4)2- 1.0000 Tb+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Tb(SO4)2- 1.0000 Tb+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -5.000 [source: 95spa/bru ] +* delG0f = -522.181 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 217.970 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 TbCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8133 2.1037 2.3118 2.4154 + 2.4379 2.3876 2.2858 2.1467 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -251.390 kcal/mol [reported] +* delH0f = -286.400 kcal/mol [reported] +* S0PrTr = -32.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 218.935 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 TbCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3084 2.4057 2.5369 2.6709 + 2.7897 2.8249 2.7348 2.4410 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -296.500 kcal/mol [reported] +* delH0f = -310.400 kcal/mol [reported] +* S0PrTr = -46.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 194.378 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbCl++ 1.0000 Cl- + 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0766 -0.2353 -0.5745 -1.0348 + -1.6717 -2.3689 -3.1490 -4.0786 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -191.200 kcal/mol [reported] +* delH0f = -203.500 kcal/mol [reported] +* S0PrTr = -28.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 229.831 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbCl2+ 1.0000 Tb+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2395 0.0425 -0.4025 -1.0246 + -1.9146 -2.9296 -4.1212 -5.6258 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -222.200 kcal/mol [reported] +* delH0f = -242.400 kcal/mol [reported] +* S0PrTr = -12.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 265.283 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbCl3(aq) 1.0000 Tb+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5500 0.4669 0.1757 -0.2954 + -1.0528 -2.0172 -3.2728 -5.0278 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -253.000 kcal/mol [reported] +* delH0f = -284.300 kcal/mol [reported] +* S0PrTr = -7.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 300.736 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbCl4- 1.0000 Tb+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.6686 0.8913 1.0598 1.1061 + 0.9638 0.5786 -0.1264 -1.3516 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -283.800 kcal/mol [reported] +* delH0f = -329.400 kcal/mol [reported] +* S0PrTr = -13.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 177.924 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbF++ 1.0000 F- + 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.3673 -4.6619 -5.1618 -5.7685 + -6.5508 -7.3692 -8.2598 -9.2958 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -233.200 kcal/mol [reported] +* delH0f = -241.600 kcal/mol [reported] +* S0PrTr = -17.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 196.922 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbF2+ 1.0000 Tb+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.0573 -8.1510 -8.4903 -9.0169 + -9.8138 -10.7624 -11.9161 -13.4114 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -305.300 kcal/mol [reported] +* delH0f = -324.300 kcal/mol [reported] +* S0PrTr = -13.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 215.921 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbF3(aq) 1.0000 Tb+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.9724 -10.6872 -10.5803 -10.6946 + -11.1074 -11.8156 -12.8918 -14.5357 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -376.100 kcal/mol [reported] +* delH0f = -410.200 kcal/mol [reported] +* S0PrTr = -24.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 234.919 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 F 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbF4- 1.0000 Tb+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.7428 -12.7836 -11.8094 -11.0403 + -10.4775 -10.3181 -10.6086 -11.5446 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -446.300 kcal/mol [reported] +* delH0f = -500.900 kcal/mol [reported] +* S0PrTr = -53.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 255.913 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 TbH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.7926 -9.3751 -9.2154 -9.3630 + -9.8543 -10.6012 -11.6005 -12.9522 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -432.600 kcal/mol [reported] +* delH0f = -479.900 kcal/mol [reported] +* S0PrTr = -33.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 219.942 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 3.0000 O + 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbHCO3++ 1.0000 HCO3- + 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.0172 -1.6991 -1.5321 -1.5563 + -1.7817 -2.1620 -2.6855 -3.3966 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -302.100 kcal/mol [reported] +* delH0f = -335.300 kcal/mol [reported] +* S0PrTr = -34.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 254.905 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbHPO4+ 1.0000 HPO4-- + 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 TbHPO4+ 1.0000 HPO4-- +* 1.0000 Tb+++ +* ref-state data: +* logK = -5.800 [source: 95spa/bru ] +* delG0f = -427.723 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 220.930 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 N 3.0000 O 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbNO3++ 1.0000 NO3- + 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.0881 -0.5080 -0.0237 0.2588 + 0.3569 0.2545 -0.0204 -0.4999 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -186.700 kcal/mol [reported] +* delH0f = -223.800 kcal/mol [reported] +* S0PrTr = -41.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 174.925 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 O 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 TbO+ -2.0000 H+ + 1.0000 H2O 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.5857 16.1904 13.5436 11.2219 + 9.0217 7.3316 5.9666 4.8036 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -194.100 kcal/mol [reported] +* delH0f = -209.000 kcal/mol [reported] +* S0PrTr = 6.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 190.924 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 2.0000 O 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 TbO2- -4.0000 H+ + 1.0000 Tb+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 38.4516 34.2134 29.5592 25.5152 + 21.7503 18.9536 16.8239 15.2008 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -226.200 kcal/mol [reported] +* delH0f = -236.900 kcal/mol [reported] +* S0PrTr = 30.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 191.932 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 2.0000 O 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 TbO2H(aq) -3.0000 H+ + 1.0000 Tb+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.6782 25.0508 21.1432 17.8166 + 14.7798 12.5520 10.8376 9.4381 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -238.700 kcal/mol [reported] +* delH0f = -251.000 kcal/mol [reported] +* S0PrTr = 40.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 175.933 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 TbOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.1124 7.8342 6.3752 5.0568 + 3.7682 2.7465 1.8984 1.1637 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -205.500 kcal/mol [reported] +* delH0f = -216.700 kcal/mol [reported] +* S0PrTr = -9.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-sep-1996 +* mol.wt. = 253.897 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 P 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 TbPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.0782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 TbPO4(aq) 1.0000 PO4--- +* 1.0000 Tb+++ +* ref-state data: +* logK = -12.400 [source: 95spa/bru ] +* delG0f = -419.917 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TbSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 254.989 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Tb +**** + 3 species in aqueous dissociation reaction: + -1.0000 TbSO4+ 1.0000 SO4-- + 1.0000 Tb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.3769 -3.6430 -4.0572 -4.5375 + -5.1618 -5.8605 -6.7139 -7.8765 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -342.400 kcal/mol [reported] +* delH0f = -379.600 kcal/mol [reported] +* S0PrTr = -17.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TcO(OH)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 20-jul-1983 +* mol.wt. = 148.014 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 3.0000 O 1.0000 Tc +**** + 4 species in aqueous dissociation reaction: + -1.0000 TcO(OH)2(aq) -2.0000 H+ + 1.0000 TcO++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.3221 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -556.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TcOOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 20-jul-1983 +* mol.wt. = 131.007 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 2.0000 O 1.0000 Tc +**** + 4 species in aqueous dissociation reaction: + -1.0000 TcOOH+ -1.0000 H+ + 1.0000 H2O 1.0000 TcO++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.1355 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -331.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Th(H2PO4)2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 426.013 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 4.0000 H 8.0000 O 2.0000 P + 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 Th(H2PO4)2++ 1.0000 Th++++ + 2.0000 H+ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -23.2070 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -720.900 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th(HPO4)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 423.997 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 H 8.0000 O 2.0000 P + 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 Th(HPO4)2(aq) 1.0000 Th++++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -23.0376 -22.6939 -22.6482 -23.0464 + -24.2126 -26.2100 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 80lan/her ] +* delG0f = -720.200 kcal/mol [reported] +* delG0f = -720.200 kcal/mol [calculated] +* delH0f = -762.300 kcal/mol [reported] +* S0PrTr = -24.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th(HPO4)3-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 519.976 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 3.0000 H 12.0000 O 3.0000 P + 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 Th(HPO4)3-- 1.0000 Th++++ + 3.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -31.1894 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -992.100 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th(OH)2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 266.053 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 Th(OH)2++ -2.0000 H+ + 1.0000 Th++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.0708 7.1068 6.0443 5.0887 + 4.1486 3.4058 2.7816 2.2384 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lan/her ] +* delG0f = -272.300 kcal/mol [reported] +* delG0f = -272.300 kcal/mol [calculated] +* delH0f = -306.500 kcal/mol [reported] +* S0PrTr = -53.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th(OH)3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 283.060 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 Th(OH)3+ -3.0000 H+ + 1.0000 Th++++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 11.8623 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -322.500 kcal/mol [reported] +* delG0f = -322.500 kcal/mol [calculated] +* delH0f = -368.400 kcal/mol [reported] +* S0PrTr = -36.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th(OH)4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 300.067 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 Th(OH)4(aq) -4.0000 H+ + 1.0000 Th++++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.6580 16.0315 14.0681 12.2516 + 10.3794 8.7853 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 80lan/her ] +* delG0f = -373.500 kcal/mol [reported] +* delG0f = -373.500 kcal/mol [calculated] +* delH0f = -438.400 kcal/mol [reported] +* S0PrTr = -24.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th(SO4)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 424.165 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 Th(SO4)2(aq) 1.0000 Th++++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.2117 -9.6170 -10.3823 -11.3964 + -12.9773 -15.0352 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 80lan/her ] +* delG0f = -537.600 kcal/mol [reported] +* delG0f = -537.600 kcal/mol [calculated] +* delH0f = -611.000 kcal/mol [reported] +* S0PrTr = -22.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th(SO4)3-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 520.229 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 12.0000 O 3.0000 S 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 Th(SO4)3-- 1.0000 Th++++ + 3.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.4014 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -716.600 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th(SO4)4---- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 616.293 g/mol +* DHazero = 4.0 + charge = -4.0 +**** + 3 element(s): + 16.0000 O 4.0000 S 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 Th(SO4)4---- 1.0000 Th++++ + 4.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.4003 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -891.800 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th2(OH)2(6+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 498.091 g/mol +* DHazero = 6.0 + charge = 6.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 2.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 Th2(OH)2(6+) -2.0000 H+ + 2.0000 H2O 2.0000 Th++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.5258 6.4618 5.3556 4.4916 + 3.8152 3.4439 3.2749 3.2450 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lan/her ] +* delG0f = -441.800 kcal/mol [reported] +* delG0f = -441.800 kcal/mol [calculated] +* delH0f = -489.400 kcal/mol [reported] +* S0PrTr = -147.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th4(OH)8(8+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. =1064.211 g/mol +* DHazero = 6.0 + charge = 8.0 +**** + 3 element(s): + 8.0000 H 8.0000 O 4.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 Th4(OH)8(8+) -8.0000 H+ + 4.0000 Th++++ 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.8427 21.7568 17.4696 14.0336 + 11.2123 9.5067 8.5280 8.0490 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lan/her ] +* delG0f = -1098.300 kcal/mol [reported] +* delG0f = -1098.300 kcal/mol [calculated] +* delH0f = -1224.000 kcal/mol [reported] +* S0PrTr = -173.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Th6(OH)15(9+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. =1647.339 g/mol +* DHazero = 6.0 + charge = 9.0 +**** + 3 element(s): + 15.0000 H 15.0000 O 6.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 Th6(OH)15(9+) -15.0000 H+ + 6.0000 Th++++ 15.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 45.3294 37.7027 29.6715 23.1789 + 17.7675 14.4043 12.3680 11.2447 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lan/her ] +* delG0f = -1810.600 kcal/mol [reported] +* delG0f = -1810.600 kcal/mol [calculated] +* delH0f = -2019.000 kcal/mol [reported] +* S0PrTr = -160.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThCl+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 267.491 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThCl+++ 1.0000 Cl- + 1.0000 Th++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.9862 -0.9536 -1.0076 -1.1733 + -1.4929 -1.9091 -2.4357 -3.1231 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lan/her ] +* delG0f = -201.300 kcal/mol [reported] +* delG0f = -201.300 kcal/mol [calculated] +* delH0f = -223.700 kcal/mol [reported] +* S0PrTr = -83.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThCl2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 302.943 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThCl2++ 1.0000 Th++++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.6758 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -232.300 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThCl3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 338.396 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThCl3+ 1.0000 Th++++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.4975 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -264.800 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThCl4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 373.849 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThCl4(aq) 1.0000 Th++++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.0731 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -295.600 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThF+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-mar-1990 +* mol.wt. = 251.037 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 2 element(s): + 1.0000 F 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThF+++ 1.0000 F- + 1.0000 Th++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.9811 -7.8725 -7.8262 -7.8747 + -8.0451 -8.3160 -8.7049 -9.2628 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lan/her ] +* delG0f = -246.700 kcal/mol [reported] +* delG0f = -246.700 kcal/mol [calculated] +* delH0f = -265.150 kcal/mol [reported] +* S0PrTr = -72.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThF2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 270.035 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 2.0000 F 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThF2++ 1.0000 Th++++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -14.2751 -14.0884 -14.0351 -14.1771 + -14.5745 -15.1725 -16.0058 -17.1769 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lan/her ] +* delG0f = -322.520 kcal/mol [reported] +* delG0f = -322.520 kcal/mol [calculated] +* delH0f = -346.100 kcal/mol [reported] +* S0PrTr = -49.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThF3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 289.033 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 3.0000 F 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThF3+ 1.0000 Th++++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -19.0184 -18.7357 -18.6609 -18.8944 + -19.5341 -20.4864 -21.7995 -23.6255 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lan/her ] +* delG0f = -396.200 kcal/mol [reported] +* delG0f = -396.200 kcal/mol [calculated] +* delH0f = -427.100 kcal/mol [reported] +* S0PrTr = -34.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThF4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 308.032 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 4.0000 F 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThF4(aq) 1.0000 Th++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -22.5205 -22.1515 -22.0868 -22.4419 + -23.5373 -25.4394 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 80lan/her ] +* delG0f = -468.200 kcal/mol [reported] +* delG0f = -468.200 kcal/mol [calculated] +* delH0f = -508.100 kcal/mol [reported] +* S0PrTr = -24.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThH2PO4+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 329.025 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 ThH2PO4+++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Th++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.7061 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -444.900 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThH3PO4++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 330.033 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 4 element(s): + 3.0000 H 4.0000 O 1.0000 P + 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 ThH3PO4++++ 1.0000 HPO4-- + 1.0000 Th++++ 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.1197 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -444.100 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThHPO4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 328.017 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThHPO4++ 1.0000 HPO4-- + 1.0000 Th++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.6799 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80lan/her ] +* delG0f = -443.500 kcal/mol [reported] +* delG0f = -443.500 kcal/mol [calculated] +* delH0f = -450.300 kcal/mol [reported] +* S0PrTr = -60.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThOH+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 249.045 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 ThOH+++ -1.0000 H+ + 1.0000 H2O 1.0000 Th++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.2992 3.8871 3.4325 3.0174 + 2.5986 2.2581 1.9626 1.6970 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -920.500 kj/mol [reported] +* delG0f = -920.500 kj/mol [calculated] +* delH0f = -1030.100 kj/mol [reported] +* S0PrTr = -343.000 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +ThSO4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-aug-1984 +* mol.wt. = 328.102 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThSO4++ 1.0000 SO4-- + 1.0000 Th++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.1259 -5.3143 -5.7208 -6.3116 + -7.1806 -8.1706 -9.3327 -10.7840 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 80lan/her ] +* delG0f = -353.800 kcal/mol [reported] +* delG0f = -353.800 kcal/mol [calculated] +* delH0f = -397.200 kcal/mol [reported] +* S0PrTr = -59.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Threonine(aq) C4H9NO3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 119.120 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 9.0000 H 1.0000 N + 3.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Threonine(aq) -1.0000 NH3(aq) + -1.0000 O2(g) 1.0000 H2O + 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 86.7152 78.8281 69.6818 61.2416 + 52.8382 46.1272 40.6313 36.0355 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -120.000 kcal/mol [reported] +* delH0f = -179.100 kcal/mol [reported] +* S0PrTr = 53.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Tl(CH3COO)2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 322.473 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Tl +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tl(CH3COO)2- -2.0000 H+ + 1.0000 Tl+ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.9812 10.0129 9.9678 9.9131 + 9.8905 9.9302 10.0419 10.2621 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -183.600 kcal/mol [reported] +* delH0f = -230.620 kcal/mol [reported] +* S0PrTr = 70.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +TlCH3COO(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 263.428 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Tl +**** + 4 species in aqueous dissociation reaction: + -1.0000 TlCH3COO(aq) -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Tl+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.9479 4.8672 4.7531 4.6580 + 4.5913 4.5692 4.5791 4.6149 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -95.860 kcal/mol [reported] +* delH0f = -113.350 kcal/mol [reported] +* S0PrTr = 55.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Tm(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 287.023 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tm(CH3COO)2+ -2.0000 H+ + 1.0000 Tm+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3332 4.9844 5.4685 5.7262 + 5.8104 5.7335 5.5448 5.2754 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -342.620 kcal/mol [reported] +* delH0f = -408.490 kcal/mol [reported] +* S0PrTr = -21.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tm(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 346.068 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 6.0000 O + 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tm(CH3COO)3(aq) -3.0000 H+ + 1.0000 Tm+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.3203 8.3783 9.2310 9.7627 + 10.0610 10.1038 9.9648 9.6911 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -432.750 kcal/mol [reported] +* delH0f = -529.900 kcal/mol [reported] +* S0PrTr = -12.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tm(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-aug-1996 +* mol.wt. = 288.953 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 6.0000 O 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tm(CO3)2- -2.0000 H+ + 1.0000 Tm+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.1576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Tm(CO3)2- 1.0000 Tm+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -13.500 [source: 95spa/bru ] +* delG0f = -430.699 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tm(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-aug-1996 +* mol.wt. = 360.893 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 8.0000 O 2.0000 P + 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 Tm(HPO4)2- 1.0000 Tm+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Tm(HPO4)2- 1.0000 Tm+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -10.100 [source: 95spa/bru ] +* delG0f = -694.299 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tm(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-aug-1996 +* mol.wt. = 358.877 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 8.0000 O 2.0000 P 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tm(PO4)2--- -2.0000 H+ + 1.0000 Tm+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.0437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Tm(PO4)2--- 1.0000 Tm+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -21.600 [source: 95spa/bru ] +* delG0f = -676.368 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tm(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-aug-1996 +* mol.wt. = 361.061 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 Tm(SO4)2- 1.0000 Tm+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Tm(SO4)2- 1.0000 Tm+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -5.100 [source: 95spa/bru ] +* delG0f = -522.718 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 227.979 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 TmCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7877 2.1184 2.3549 2.4687 + 2.4851 2.4169 2.2908 2.1234 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -251.770 kcal/mol [reported] +* delH0f = -288.500 kcal/mol [reported] +* S0PrTr = -38.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 228.943 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 TmCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9817 2.1125 2.3042 2.5152 + 2.7366 2.8797 2.8993 2.7017 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -297.300 kcal/mol [reported] +* delH0f = -312.700 kcal/mol [reported] +* S0PrTr = -51.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 204.387 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmCl++ 1.0000 Cl- + 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0903 -0.2353 -0.5534 -0.9895 + -1.5974 -2.2674 -3.0221 -3.9277 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -191.600 kcal/mol [reported] +* delH0f = -205.300 kcal/mol [reported] +* S0PrTr = -33.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 239.840 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmCl2+ 1.0000 Tm+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.1983 0.0425 -0.3581 -0.9420 + -1.7967 -2.7853 -3.9563 -5.4446 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -222.600 kcal/mol [reported] +* delH0f = -244.600 kcal/mol [reported] +* S0PrTr = -18.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 275.292 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmCl3(aq) 1.0000 Tm+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4637 0.4669 0.2600 -0.1476 + -0.8570 -1.7967 -3.0435 -4.8002 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -253.400 kcal/mol [reported] +* delH0f = -287.000 kcal/mol [reported] +* S0PrTr = -15.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 310.745 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmCl4- 1.0000 Tm+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5178 0.8913 1.2030 1.3537 + 1.2881 0.9430 0.2557 -0.9678 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -284.200 kcal/mol [reported] +* delH0f = -333.100 kcal/mol [reported] +* S0PrTr = -24.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 187.933 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmF++ 1.0000 F- + 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.4970 -4.8085 -5.3224 -5.9371 + -6.7228 -7.5404 -8.4281 -9.4594 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -233.800 kcal/mol [reported] +* delH0f = -243.000 kcal/mol [reported] +* S0PrTr = -20.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 206.931 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmF2+ 1.0000 Tm+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.2705 -8.3709 -8.7207 -9.2596 + -10.0717 -11.0353 -12.2035 -13.7129 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -306.000 kcal/mol [reported] +* delH0f = -325.800 kcal/mol [reported] +* S0PrTr = -16.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 225.929 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmF3(aq) 1.0000 Tm+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.2867 -10.9804 -10.8640 -10.9830 + -11.4152 -12.1517 -13.2620 -14.9430 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -376.900 kcal/mol [reported] +* delH0f = -412.000 kcal/mol [reported] +* S0PrTr = -27.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 244.928 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 F 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmF4- 1.0000 Tm+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -14.1896 -13.1501 -12.1137 -11.3143 + -10.7493 -10.6108 -10.9370 -11.9215 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -447.200 kcal/mol [reported] +* delH0f = -503.600 kcal/mol [reported] +* S0PrTr = -59.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 265.921 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 TmH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.9082 -9.4484 -9.2346 -9.3278 + -9.7602 -10.4559 -11.4100 -12.7211 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -433.100 kcal/mol [reported] +* delH0f = -482.200 kcal/mol [reported] +* S0PrTr = -39.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 229.951 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 3.0000 O + 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmHCO3++ 1.0000 HCO3- + 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.7750 -1.7724 -1.9624 -2.3087 + -2.8501 -3.4821 -4.2143 -5.1019 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -302.600 kcal/mol [reported] +* delH0f = -332.200 kcal/mol [reported] +* S0PrTr = -22.400 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-aug-1996 +* mol.wt. = 264.914 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmHPO4+ 1.0000 HPO4-- + 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 TmHPO4+ 1.0000 HPO4-- +* 1.0000 Tm+++ +* ref-state data: +* logK = -5.900 [source: 95spa/bru ] +* delG0f = -428.259 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 230.939 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 N 3.0000 O 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmNO3++ 1.0000 NO3- + 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.8377 -0.2148 0.3242 0.6617 + 0.8198 0.7703 0.5431 0.1060 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -186.700 kcal/mol [reported] +* delH0f = -226.000 kcal/mol [reported] +* S0PrTr = -49.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 184.934 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 O 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 TmO+ -2.0000 H+ + 1.0000 H2O 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.2313 15.8972 13.3198 11.0607 + 8.9218 7.2805 5.9562 4.8297 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -194.900 kcal/mol [reported] +* delH0f = -211.600 kcal/mol [reported] +* S0PrTr = 0.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 200.933 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 2.0000 O 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 TmO2- -4.0000 H+ + 1.0000 Tm+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 36.7141 32.6741 28.2302 24.3631 + 20.7570 18.0740 16.0289 14.4742 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -228.700 kcal/mol [reported] +* delH0f = -241.400 kcal/mol [reported] +* S0PrTr = 23.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 201.941 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 2.0000 O 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 TmO2H(aq) -3.0000 H+ + 1.0000 Tm+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 27.6692 24.1712 20.3962 17.1765 + 14.2302 12.0608 10.3829 9.0051 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -240.300 kcal/mol [reported] +* delH0f = -254.500 kcal/mol [reported] +* S0PrTr = 34.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 185.942 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 TmOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.9265 7.6876 6.2740 4.9972 + 3.7503 2.7623 1.9427 1.2339 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -206.100 kcal/mol [reported] +* delH0f = -219.000 kcal/mol [reported] +* S0PrTr = -14.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-aug-1996 +* mol.wt. = 263.906 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 P 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 TmPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.4782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 TmPO4(aq) 1.0000 PO4--- +* 1.0000 Tm+++ +* ref-state data: +* logK = -12.800 [source: 95spa/bru ] +* delG0f = -420.862 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +TmSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 264.998 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Tm +**** + 3 species in aqueous dissociation reaction: + -1.0000 TmSO4+ 1.0000 SO4-- + 1.0000 Tm+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.2936 -3.5697 -3.9873 -4.4626 + -5.0738 -5.7555 -6.5909 -7.7359 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -342.700 kcal/mol [reported] +* delH0f = -381.120 kcal/mol [reported] +* S0PrTr = -21.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Tryptophan(aq) C11H12N2O2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 204.229 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 11.0000 C 12.0000 H 2.0000 N + 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tryptophan(aq) -3.5000 NH3(aq) + -3.2500 O2(g) -2.5000 H2O + 5.5000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 239.4000 217.2919 191.4896 167.5051 + 143.4384 124.0762 108.1443 94.8486 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -26.900 kcal/mol [reported] +* delH0f = -97.800 kcal/mol [reported] +* S0PrTr = 36.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Tyrosine(aq) C9H11NO3 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 181.191 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 9.0000 C 11.0000 H 1.0000 N + 3.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tyrosine(aq) -3.5000 NH3(aq) + -2.7500 O2(g) -0.5000 H2O + 4.5000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 210.7138 191.1657 168.4383 147.4003 + 126.3847 109.5531 95.7545 84.2598 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -87.300 kcal/mol [reported] +* delH0f = -157.400 kcal/mol [reported] +* S0PrTr = 45.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +U(But)++ U(CH3(CH2)2CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 07-mar-1996 +* mol.wt. = 325.127 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 2.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(But)++ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.1498 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sho/kor ] +* delG0f = -202.157 kcal/mol [reported] +* delG0f = -202.157 kcal/mol [calculated] +* delH0f = -247.566 kcal/mol [reported] +* S0PrTr = -10.070 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(But)2+ U(CH3(CH2)2CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 07-mar-1996 +* mol.wt. = 412.226 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 4.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(But)2+ -2.0000 H+ + 1.0000 U+++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.9572 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sho/kor ] +* delG0f = -289.537 kcal/mol [reported] +* delG0f = -289.537 kcal/mol [calculated] +* delH0f = -376.461 kcal/mol [reported] +* S0PrTr = 27.782 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(CO3)4---- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 478.066 g/mol +* DHazero = 4.0 + charge = -4.0 +**** + 3 element(s): + 4.0000 C 12.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(CO3)4---- -4.0000 H+ + 1.0000 U++++ 4.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.2534 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -2841.925 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(CO3)5(6-) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 538.075 g/mol +* DHazero = 4.0 + charge = -6.0 +**** + 3 element(s): + 5.0000 C 15.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(CO3)5(6-) -5.0000 H+ + 1.0000 U++++ 5.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.5607 17.7169 16.6503 15.4142 + 13.7087 11.8531 9.6882 6.8898 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -3363.431 kj/mol [reported] +* delG0f = -3363.431 kj/mol [calculated] +* delH0f = -3987.350 kj/mol [reported] +* S0PrTr = -83.051 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(For)++ U(CHO2)++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 07-mar-1996 +* mol.wt. = 283.047 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 2.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(For)++ -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.0650 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sho/kor ] +* delG0f = -201.409 kcal/mol [reported] +* delG0f = -201.409 kcal/mol [calculated] +* delH0f = -221.316 kcal/mol [reported] +* S0PrTr = -20.170 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(For)2+ U(CHO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 07-mar-1996 +* mol.wt. = 328.064 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 4.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(For)2+ -2.0000 H+ + 1.0000 U+++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.2378 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sho/kor ] +* delG0f = -288.791 kcal/mol [reported] +* delG0f = -288.791 kcal/mol [calculated] +* delH0f = -325.806 kcal/mol [reported] +* S0PrTr = 3.911 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(NO3)2++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 362.039 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 2.0000 N 6.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 U(NO3)2++ 1.0000 U++++ + 2.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.2610 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -764.576 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(OH)4(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 306.058 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(OH)4(aq) -4.0000 H+ + 1.0000 U++++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.7560 4.5700 3.0077 1.3983 + -0.5381 -2.5560 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = -1452.500 kj/mol [reported] +* delG0f = -1452.500 kj/mol [calculated] +* delH0f = -1655.798 kj/mol [reported] +* S0PrTr = 40.000 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(Pent)++ U(CH3(CH2)3CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 07-mar-1996 +* mol.wt. = 339.154 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 2.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(Pent)++ -1.0000 H+ + 1.0000 Pentanoic_acid(aq) 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.1791 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sho/kor ] +* delG0f = -200.147 kcal/mol [reported] +* delG0f = -200.147 kcal/mol [calculated] +* delH0f = -254.046 kcal/mol [reported] +* S0PrTr = -3.570 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(Prop)++ U(CH3CH2CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 07-mar-1996 +* mol.wt. = 311.100 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 2.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(Prop)++ -1.0000 H+ + 1.0000 Propanoic_acid(aq) 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.2084 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sho/kor ] +* delG0f = -204.317 kcal/mol [reported] +* delG0f = -204.317 kcal/mol [calculated] +* delH0f = -242.266 kcal/mol [reported] +* S0PrTr = -15.370 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(Prop)2+ U(CH3CH2CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 07-mar-1996 +* mol.wt. = 384.172 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 4.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(Prop)2+ -2.0000 H+ + 1.0000 U+++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.3149 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sho/kor ] +* delG0f = -293.529 kcal/mol [reported] +* delG0f = -293.529 kcal/mol [calculated] +* delH0f = -366.108 kcal/mol [reported] +* S0PrTr = 15.255 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(SCN)2++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 354.196 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 2.0000 N 2.0000 S + 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 U(SCN)2++ 1.0000 U++++ + 2.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.6277 -4.2600 -4.0324 -4.0066 + -4.2035 -4.6133 -5.1746 -5.8769 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -368.776 kj/mol [reported] +* delG0f = -368.776 kj/mol [calculated] +* delH0f = -456.400 kj/mol [reported] +* S0PrTr = -107.175 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +U(SO4)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 430.156 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 U(SO4)2(aq) 1.0000 U++++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.9341 -10.3507 -11.1423 -12.2010 + -13.8603 -16.0280 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = -2077.860 kj/mol [reported] +* delG0f = -2077.860 kj/mol [calculated] +* delH0f = -2377.180 kj/mol [reported] +* S0PrTr = -69.007 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UBr+++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 317.933 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 2 element(s): + 1.0000 Br 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UBr+++ 1.0000 Br- + 1.0000 U++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.4240 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -642.044 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UCl+++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 273.482 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UCl+++ 1.0000 Cl- + 1.0000 U++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.0475 -1.7073 -1.4166 -1.2849 + -1.3367 -1.5643 -1.9583 -2.5546 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -670.895 kj/mol [reported] +* delG0f = -670.895 kj/mol [calculated] +* delH0f = -777.280 kj/mol [reported] +* S0PrTr = -391.093 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UF+++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 257.027 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 2 element(s): + 1.0000 F 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UF+++ 1.0000 F- + 1.0000 U++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.3596 -9.2403 -9.1776 -9.2029 + -9.3384 -9.5711 -9.9194 -10.4351 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -864.354 kj/mol [reported] +* delG0f = -864.354 kj/mol [calculated] +* delH0f = -932.150 kj/mol [reported] +* S0PrTr = -271.814 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UF2++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 276.026 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 2.0000 F 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UF2++ 1.0000 U++++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -16.2664 -16.1505 -16.1692 -16.3580 + -16.7744 -17.3630 -18.1668 -19.2937 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -1185.548 kj/mol [reported] +* delG0f = -1185.548 kj/mol [calculated] +* delH0f = -1265.400 kj/mol [reported] +* S0PrTr = -145.514 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UF3+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 295.024 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 3.0000 F 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UF3+ 1.0000 U++++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -21.5638 -21.4806 -21.6187 -22.0140 + -22.7656 -23.7638 -25.0763 -26.8671 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -1497.723 kj/mol [reported] +* delG0f = -1497.723 kj/mol [calculated] +* delH0f = -1596.750 kj/mol [reported] +* S0PrTr = -43.090 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UF4(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 314.023 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 4.0000 F 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UF4(aq) 1.0000 U++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -25.6656 -25.4408 -25.6184 -26.3112 + -27.9354 -30.5276 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = -1802.078 kj/mol [reported] +* delG0f = -1802.078 kj/mol [calculated] +* delH0f = -1936.807 kj/mol [reported] +* S0PrTr = 3.904 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UF5- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 333.021 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 5.0000 F 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UF5- 1.0000 U++++ + 5.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -26.8110 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -2091.650 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UF6-- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 352.019 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 6.0000 F 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UF6-- 1.0000 U++++ + 6.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -28.8412 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -2384.989 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UI+++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 364.933 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 2 element(s): + 1.0000 I 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UI+++ 1.0000 I- + 1.0000 U++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.2151 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -588.719 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UNO3+++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 300.034 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 N 3.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UNO3+++ 1.0000 NO3- + 1.0000 U++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.4506 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -649.045 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(CO3)2-- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 390.046 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 2.0000 C 8.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(CO3)2-- -2.0000 H+ + 1.0000 UO2++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.4957 3.7467 2.8158 1.8343 + 0.6657 -0.4826 -1.7152 -3.1632 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -2105.044 kj/mol [reported] +* delG0f = -2105.044 kj/mol [calculated] +* delH0f = -2350.960 kj/mol [reported] +* S0PrTr = 188.163 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(CO3)3(5-) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 450.055 g/mol +* DHazero = 4.0 + charge = -5.0 +**** + 3 element(s): + 3.0000 C 11.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(CO3)3(5-) -3.0000 H+ + 1.0000 UO2+ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 23.6241 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -2586.994 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 3.561 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(CO3)3---- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 450.055 g/mol +* DHazero = 4.0 + charge = -4.0 +**** + 3 element(s): + 3.0000 C 11.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(CO3)3---- -3.0000 H+ + 1.0000 UO2++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.5017 9.4302 9.2905 9.0025 + 8.4209 7.6495 6.6200 5.1589 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -2659.543 kj/mol [reported] +* delG0f = -2659.543 kj/mol [calculated] +* delH0f = -3083.890 kj/mol [reported] +* S0PrTr = 33.852 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(H2PO4)(H3PO4)+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 11-jun-1990 +* mol.wt. = 465.010 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 H 10.0000 O 2.0000 P + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(H2PO4)(H3PO4)+ 1.0000 UO2++ + 2.0000 HPO4-- 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -22.7537 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -3260.703 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(H2PO4)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 464.002 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 H 10.0000 O 2.0000 P + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(H2PO4)2(aq) 1.0000 UO2++ + 2.0000 H+ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -21.7437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -3254.938 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(IO3)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 619.833 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 I 8.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2(IO3)2(aq) 1.0000 UO2++ + 2.0000 IO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.9969 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1225.718 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(N3)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 354.068 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 N 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2(N3)2(aq) 1.0000 UO2++ + 2.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.3301 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -280.867 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(N3)3- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 396.088 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 9.0000 N 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2(N3)3- 1.0000 UO2++ + 3.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.7401 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = 59.285 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(N3)4-- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 438.109 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 12.0000 N 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2(N3)4-- 1.0000 UO2++ + 4.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.9200 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = 412.166 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(OH)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 16-nov-1993 +* mol.wt. = 304.042 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 4.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(OH)2(aq) -2.0000 H+ + 1.0000 UO2++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 10.3146 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1368.038 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(OH)3- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 321.050 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 H 5.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(OH)3- -3.0000 H+ + 1.0000 UO2++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 19.2218 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1554.377 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(OH)4-- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 338.057 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 4.0000 H 6.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(OH)4-- -4.0000 H+ + 1.0000 UO2++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 33.0291 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1712.746 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(SCN)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 386.195 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 2.0000 C 2.0000 N 2.0000 O + 2.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2(SCN)2(aq) 1.0000 UO2++ + 2.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.1117 -1.2401 -1.4292 -1.6652 + -2.0041 -2.4198 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = -774.229 kj/mol [reported] +* delG0f = -774.229 kj/mol [calculated] +* delH0f = -857.300 kj/mol [reported] +* S0PrTr = 243.927 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(SCN)3- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 444.279 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 5 element(s): + 3.0000 C 3.0000 N 2.0000 O + 3.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2(SCN)3- 1.0000 UO2++ + 3.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.0418 -2.1001 -2.2735 -2.5673 + -3.0413 -3.6024 -4.2220 -4.9190 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -686.438 kj/mol [reported] +* delG0f = -686.438 kj/mol [calculated] +* delH0f = -783.800 kj/mol [reported] +* S0PrTr = 394.934 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(SO3)2-- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 02-feb-1988 +* mol.wt. = 430.156 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2(SO3)2-- 1.0000 UO2++ + 2.0000 SO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.9101 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1970.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2(SO4)2-- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 462.155 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 10.0000 O 2.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2(SO4)2-- 1.0000 UO2++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.5204 -3.9806 -4.7829 -5.8098 + -7.2244 -8.7845 -10.6074 -12.9493 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -2464.190 kj/mol [reported] +* delG0f = -2464.190 kj/mol [calculated] +* delH0f = -2802.580 kj/mol [reported] +* S0PrTr = 135.786 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2Br+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 349.932 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Br 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2Br+ 1.0000 Br- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.1840 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1057.657 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2BrO3+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 16-feb-1995 +* mol.wt. = 397.930 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Br 5.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2BrO3+ 1.0000 BrO3- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.5664 -0.5510 -0.5873 -0.6730 + -0.8237 -1.0193 -1.2840 -1.6678 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -937.077 kj/mol [reported] +* delG0f = -937.077 kj/mol [calculated] +* delH0f = -1085.600 kj/mol [reported] +* S0PrTr = 75.697 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2CO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 330.037 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 5.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2CO3(aq) -1.0000 H+ + 1.0000 HCO3- 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.9515 0.6634 0.2619 -0.1557 + -0.6735 -1.2304 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = -1535.704 kj/mol [reported] +* delG0f = -1535.704 kj/mol [calculated] +* delH0f = -1689.230 kj/mol [reported] +* S0PrTr = 53.892 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2Cl+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 305.480 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cl 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2Cl+ 1.0000 Cl- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0621 -0.1572 -0.3559 -0.6497 + -1.0896 -1.5956 -2.1902 -2.9295 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -1084.738 kj/mol [reported] +* delG0f = -1084.738 kj/mol [calculated] +* delH0f = -1178.080 kj/mol [reported] +* S0PrTr = -11.513 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2Cl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 340.933 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 Cl 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2Cl2(aq) 1.0000 UO2++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.3470 1.1253 0.8245 0.5256 + 0.1738 -0.1839 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = -1208.707 kj/mol [reported] +* delG0f = -1208.707 kj/mol [calculated] +* delH0f = -1338.160 kj/mol [reported] +* S0PrTr = 44.251 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2ClO3+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 16-feb-1995 +* mol.wt. = 353.479 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cl 5.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2ClO3+ 1.0000 ClO3- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.5695 -0.4919 -0.4402 -0.4339 + -0.4842 -0.5929 -0.7822 -1.1003 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -963.308 kj/mol [reported] +* delG0f = -963.308 kj/mol [calculated] +* delH0f = -1126.900 kj/mol [reported] +* S0PrTr = 60.592 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2F+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 289.026 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 F 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2F+ 1.0000 F- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.0549 -5.0502 -5.1289 -5.3028 + -5.6125 -6.0080 -6.5105 -7.1741 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -1263.128 kj/mol [reported] +* delG0f = -1263.128 kj/mol [calculated] +* delH0f = -1352.650 kj/mol [reported] +* S0PrTr = -8.851 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2F2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 308.025 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 F 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2F2(aq) 1.0000 UO2++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.5678 -8.5403 -8.6753 -8.9861 + -9.6318 -10.6142 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = -1564.800 kj/mol [reported] +* delG0f = -1564.800 kj/mol [calculated] +* delH0f = -1687.600 kj/mol [reported] +* S0PrTr = 46.272 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2F3- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 327.023 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 F 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2F3- 1.0000 UO2++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.7905 -10.7806 -10.8763 -11.0625 + -11.3953 -11.8442 -12.5052 -13.5580 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -1859.338 kj/mol [reported] +* delG0f = -1859.338 kj/mol [calculated] +* delH0f = -2022.700 kj/mol [reported] +* S0PrTr = 76.961 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2F4-- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 346.021 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 4.0000 F 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2F4-- 1.0000 UO2++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.6181 -11.5407 -11.6583 -12.0053 + -12.6913 -13.6193 -14.8944 -16.7438 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -2145.427 kj/mol [reported] +* delG0f = -2145.427 kj/mol [calculated] +* delH0f = -2360.110 kj/mol [reported] +* S0PrTr = 71.568 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2H2PO4+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 367.015 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 H 6.0000 O 1.0000 P + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2H2PO4+ 1.0000 H+ + 1.0000 HPO4-- 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.6719 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -2108.311 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2H3PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 368.023 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 3.0000 H 6.0000 O 1.0000 P + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2H3PO4++ 1.0000 HPO4-- + 1.0000 UO2++ 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.3119 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -2106.256 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2HPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 366.007 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 H 6.0000 O 1.0000 P + 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2HPO4(aq) 1.0000 HPO4-- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.4398 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -2089.862 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2IO3+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 444.930 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 I 5.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2IO3+ 1.0000 IO3- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.5395 -1.7036 -1.9331 -2.1817 + -2.4779 -2.7776 -3.1213 -3.5722 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -1090.305 kj/mol [reported] +* delG0f = -1090.305 kj/mol [calculated] +* delH0f = -1228.900 kj/mol [reported] +* S0PrTr = 90.959 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2N3+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 312.048 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 3.0000 N 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2N3+ 1.0000 N3- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.5799 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -619.077 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2NO3+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 332.033 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 N 5.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2NO3+ 1.0000 NO3- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.2805 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1065.057 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2OH+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 287.035 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 3.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2OH+ -1.0000 H+ + 1.0000 H2O 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.9118 5.2073 4.4230 3.7193 + 3.0344 2.5003 2.0625 1.6927 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -1160.009 kj/mol [reported] +* delG0f = -1160.009 kj/mol [calculated] +* delH0f = -1261.657 kj/mol [reported] +* S0PrTr = 17.000 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2PO4- + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 364.999 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 6.0000 O 1.0000 P 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2PO4- -1.0000 H+ + 1.0000 HPO4-- 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.0798 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -2053.559 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2S2O3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 382.158 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 5.0000 O 2.0000 S 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 UO2S2O3(aq) -1.0000 H2O + -1.0000 O2(g) 1.0000 UO2++ + 2.0000 H+ 2.0000 SO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 35.1683 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1487.827 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2SCN+ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 328.111 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 1.0000 C 1.0000 N 2.0000 O + 1.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2SCN+ 1.0000 SCN- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.3869 -1.4000 -1.5077 -1.6877 + -1.9623 -2.2939 -2.6661 -3.0828 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -867.842 kj/mol [reported] +* delG0f = -867.842 kj/mol [calculated] +* delH0f = -939.380 kj/mol [reported] +* S0PrTr = 83.671 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2SO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 350.092 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 5.0000 O 1.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2SO3(aq) 1.0000 SO3-- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.7532 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1477.697 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UO2SO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 366.091 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 6.0000 O 1.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2SO4(aq) 1.0000 SO4-- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.8036 -3.0703 -3.5100 -4.0444 + -4.8197 -5.7785 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 92gre/fug ] +* delG0f = -1714.535 kj/mol [reported] +* delG0f = -1714.535 kj/mol [calculated] +* delH0f = -1908.840 kj/mol [reported] +* S0PrTr = 46.010 j/(mol*K) [reported] +* Selec = 0.000 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +UOH+++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 255.036 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UOH+++ -1.0000 H+ + 1.0000 H2O 1.0000 U++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.3160 0.5472 -0.2931 -1.0124 + -1.6614 -2.1209 -2.4572 -2.7056 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -763.918 kj/mol [reported] +* delG0f = -763.918 kj/mol [calculated] +* delH0f = -830.120 kj/mol [reported] +* S0PrTr = -199.946 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +USCN+++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 296.113 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 4 element(s): + 1.0000 C 1.0000 N 1.0000 S + 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 USCN+++ 1.0000 SCN- + 1.0000 U++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.4443 -2.9700 -2.5305 -2.2356 + -2.0789 -2.1026 -2.2547 -2.5161 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -454.113 kj/mol [reported] +* delG0f = -454.113 kj/mol [calculated] +* delH0f = -541.800 kj/mol [reported] +* S0PrTr = -306.326 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +USO4++ + sp.type = aqueous +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 334.092 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 USO4++ 1.0000 SO4-- + 1.0000 U++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.4418 -6.5003 -6.7585 -7.2154 + -7.9549 -8.8447 -9.9276 -11.3152 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 92gre/fug ] +* delG0f = -1311.423 kj/mol [reported] +* delG0f = -1311.423 kj/mol [calculated] +* delH0f = -1492.540 kj/mol [reported] +* S0PrTr = -245.591 j/(mol*K) [reported] +* Selec = 4.366 j/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Undecanoate C11H21O2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 185.287 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 11.0000 C 21.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Undecanoate -4.5000 O2(g) + -1.0000 H+ 5.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 361.9280 330.4174 294.2187 261.1720 + 228.6766 203.0967 182.4829 165.6189 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -70.410 kcal/mol [reported] +* delH0f = -168.370 kcal/mol [reported] +* S0PrTr = 78.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Undecanoic_acid(aq) C11H22O2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 186.294 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 11.0000 C 22.0000 H 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Undecanoic_acid(aq) -4.5000 O2(g) + 5.5000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 356.9938 325.4916 289.2216 256.0721 + 223.4564 197.7699 177.0560 160.0813 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -77.130 kcal/mol [reported] +* delH0f = -167.870 kcal/mol [reported] +* S0PrTr = 103.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Urea(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 60.056 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 C 4.0000 H 2.0000 N + 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Urea(aq) -2.0000 H2O + 1.0000 H+ 1.0000 HCO3- + 2.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.2528 -6.6318 -5.9851 -5.4639 + -5.0438 -4.8222 -4.7816 -4.9664 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/mck ] +* delG0f = -48.720 kcal/mol [reported] +* delH0f = -76.100 kcal/mol [reported] +* S0PrTr = 42.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +V(OH)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-nov-1984 +* mol.wt. = 84.956 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 V(OH)2+ -2.0000 H+ + 1.0000 V+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.9193 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 78lan ] +* delG0f = -163.200 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +V2(OH)2++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 12-feb-1990 +* mol.wt. = 135.898 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 2.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 V2(OH)2++++ -2.0000 H+ + 2.0000 H2O 2.0000 V+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 V2(OH)2++++ -2.0000 H2O +* -2.0000 V+++ 2.0000 H+ +* ref-state data: +* logK = -3.800 [source: 76bae/mes ] +* delG0f = -223.991 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VO(OH)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-nov-1984 +* mol.wt. = 117.963 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 H 4.0000 O 1.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 VO(OH)3(aq) -1.0000 H+ + 1.0000 VO2+ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VO(OH)3(aq) -2.0000 H2O +* -1.0000 VO2+ 1.0000 H+ +* ref-state data: +* logK = -3.300 [source: 76bae/mes ] +* delG0f = -249.173 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VO2(HPO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-jul-1990 +* mol.wt. = 274.899 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 4 element(s): + 2.0000 H 10.0000 O 2.0000 P + 1.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 VO2(HPO4)2--- 1.0000 VO2+ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VO2(HPO4)2--- -2.0000 HPO4-- +* -1.0000 VO2+ +* ref-state data: +* logK = 8.600 [source: 82hog ] +* delG0f = -672.653 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VO2(OH)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 10-apr-1989 +* mol.wt. = 116.955 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 H 4.0000 O 1.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 VO2(OH)2- -2.0000 H+ + 1.0000 VO2+ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VO2(OH)2- -2.0000 H2O +* -1.0000 VO2+ 2.0000 H+ +* ref-state data: +* logK = -7.300 [source: 76bae/mes ] +* delG0f = -243.716 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VO2F(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 101.939 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 F 2.0000 O 1.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 VO2F(aq) 1.0000 F- + 1.0000 VO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.3500 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VO2F(aq) -1.0000 F- +* -1.0000 VO2+ +* ref-state data: +* logK = 3.350 [source: 76smi/mar ] +* delG0f = -212.210 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VO2F2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 120.937 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 F 2.0000 O 1.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 VO2F2- 1.0000 VO2+ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.8100 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VO2F2- -2.0000 F- +* -1.0000 VO2+ +* ref-state data: +* logK = 5.810 [source: 76smi/mar ] +* delG0f = -282.906 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VO2H2PO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-nov-1993 +* mol.wt. = 179.928 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 H 6.0000 O 1.0000 P + 1.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 VO2H2PO4(aq) 1.0000 H+ + 1.0000 HPO4-- 1.0000 VO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.6800 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VO2H2PO4(aq) -1.0000 H+ +* -1.0000 HPO4-- -1.0000 VO2+ +* ref-state data: +* logK = 1.680 [source: 82hog ] +* delG0f = -402.902 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VO2HPO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-jul-1990 +* mol.wt. = 178.920 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 1.0000 H 6.0000 O 1.0000 P + 1.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 VO2HPO4- 1.0000 HPO4-- + 1.0000 VO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.8300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VO2HPO4- -1.0000 HPO4-- +* -1.0000 VO2+ +* ref-state data: +* logK = 5.830 [source: 82hog ] +* delG0f = -408.564 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VO2SO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-jul-1990 +* mol.wt. = 179.004 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 6.0000 O 1.0000 S 1.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 VO2SO4- 1.0000 SO4-- + 1.0000 VO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.5800 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VO2SO4- -1.0000 SO4-- +* -1.0000 VO2+ +* ref-state data: +* logK = 1.580 [source: 82hog ] +* delG0f = -320.386 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VO3OH-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-nov-1984 +* mol.wt. = 115.947 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 1.0000 H 4.0000 O 1.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 VO3OH-- 1.0000 H+ + 1.0000 VO4--- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -14.2600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 VO3OH-- 1.0000 H+ +* 1.0000 VO4--- +* ref-state data: +* logK = -14.260 [source: 76bae/mes ] +* delG0f = -234.320 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VOF+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-jul-1990 +* mol.wt. = 85.939 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 F 1.0000 O 1.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 VOF+ 1.0000 F- + 1.0000 VO++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VOF+ -1.0000 F- +* -1.0000 VO++ +* ref-state data: +* logK = 4.000 [source: 76smi/mar ] +* delG0f = -179.497 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VOF2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-jul-1990 +* mol.wt. = 104.938 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 F 1.0000 O 1.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 VOF2(aq) 1.0000 VO++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.7800 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VOF2(aq) -2.0000 F- +* -1.0000 VO++ +* ref-state data: +* logK = 6.780 [source: 76smi/mar ] +* delG0f = -250.630 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VOH++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-nov-1984 +* mol.wt. = 67.949 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 VOH++ -1.0000 H+ + 1.0000 H2O 1.0000 V+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.2600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VOH++ -1.0000 H2O +* -1.0000 V+++ 1.0000 H+ +* ref-state data: +* logK = -2.260 [source: 76bae/mes ] +* delG0f = -111.505 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VOOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-nov-1984 +* mol.wt. = 83.948 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 2.0000 O 1.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 VOOH+ -1.0000 H+ + 1.0000 H2O 1.0000 VO++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.6700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VOOH+ -1.0000 H2O +* -1.0000 VO++ 1.0000 H+ +* ref-state data: +* logK = -5.670 [source: 76bae/mes ] +* delG0f = -155.652 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VOSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-apr-1990 +* mol.wt. = 163.005 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 5.0000 O 1.0000 S 1.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 VOSO4(aq) 1.0000 SO4-- + 1.0000 VO++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.4800 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 VOSO4(aq) 1.0000 SO4-- +* 1.0000 VO++ +* ref-state data: +* logK = -2.480 [source: 71bai ] +* delG0f = -288.013 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +VSO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-jul-1990 +* mol.wt. = 147.005 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 VSO4+ 1.0000 SO4-- + 1.0000 V+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.3300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 VSO4+ -1.0000 SO4-- +* -1.0000 V+++ +* ref-state data: +* logK = 3.330 [source: 82hog ] +* delG0f = -240.373 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Valine(aq) C5H11NO2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 117.148 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 5.0000 C 11.0000 H 1.0000 N + 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Valine(aq) -2.2500 O2(g) + -1.5000 NH3(aq) 1.5000 H2O + 2.5000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 170.7527 155.1790 137.1458 120.5296 + 104.0145 90.8552 80.1126 71.1827 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -85.300 kcal/mol [reported] +* delH0f = -147.300 kcal/mol [reported] +* S0PrTr = 42.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Y(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 206.995 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 Y(CH3COO)2+ -2.0000 H+ + 1.0000 Y+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3018 4.9844 5.5154 5.8262 + 5.9746 5.9598 5.8317 5.6199 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -346.520 kcal/mol [reported] +* delH0f = -411.420 kcal/mol [reported] +* S0PrTr = -25.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Y(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 266.040 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 6.0000 O + 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 Y(CH3COO)3(aq) -3.0000 H+ + 1.0000 Y+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.2711 8.3783 9.3082 9.9289 + 10.3348 10.4798 10.4376 10.2554 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -436.650 kcal/mol [reported] +* delH0f = -533.170 kcal/mol [reported] +* S0PrTr = -17.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Y(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 208.924 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 6.0000 O 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 Y(CO3)2- -2.0000 H+ + 1.0000 Y+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.3576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Y(CO3)2- 1.0000 Y+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -13.300 [source: 95spa/bru ] +* delG0f = -434.326 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Y(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 280.864 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 8.0000 O 2.0000 P + 1.0000 Y +**** + 3 species in aqueous dissociation reaction: + -1.0000 Y(HPO4)2- 1.0000 Y+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Y(HPO4)2- 1.0000 Y+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -9.900 [source: 95spa/bru ] +* delG0f = -697.926 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Y(OH)2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 122.921 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 Y(OH)2+ -2.0000 H+ + 1.0000 Y+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 16.3902 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Y(OH)2+ 1.0000 Y+++ +* 2.0000 OH- +* ref-state data: +* logK = -11.600 [source: 95spa/bru ] +* delG0f = -254.815 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Y(OH)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 139.928 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 Y(OH)3(aq) -3.0000 H+ + 1.0000 Y+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 25.9852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Y(OH)3(aq) 1.0000 Y+++ +* 3.0000 OH- +* ref-state data: +* logK = -16.000 [source: 95spa/bru ] +* delG0f = -298.413 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Y(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 156.935 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 Y(OH)4- -4.0000 H+ + 1.0000 Y+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 36.4803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Y(OH)4- 1.0000 Y+++ +* 4.0000 OH- +* ref-state data: +* logK = -19.500 [source: 95spa/bru ] +* delG0f = -340.783 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Y(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 278.849 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 8.0000 O 2.0000 P 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 Y(PO4)2--- -2.0000 H+ + 1.0000 Y+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.2437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Y(PO4)2--- 1.0000 Y+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -21.400 [source: 95spa/bru ] +* delG0f = -679.995 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Y(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 281.033 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 Y +**** + 3 species in aqueous dissociation reaction: + -1.0000 Y(SO4)2- 1.0000 Y+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Y(SO4)2- 1.0000 Y+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -4.900 [source: 95spa/bru ] +* delG0f = -526.345 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Y2(OH)2++++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 211.826 g/mol +* DHazero = 5.5 + charge = 4.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 2.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 Y2(OH)2++++ -2.0000 H+ + 2.0000 H2O 2.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.1902 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Y2(OH)2++++ 2.0000 OH- +* 2.0000 Y+++ +* ref-state data: +* logK = -13.800 [source: 95spa/bru ] +* delG0f = -421.617 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 147.950 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 YCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7735 2.1184 2.3754 2.5118 + 2.5559 2.5153 2.4171 2.2771 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -255.670 kcal/mol [reported] +* delH0f = -291.130 kcal/mol [reported] +* S0PrTr = -41.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +YCO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 148.915 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 YCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.2788 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YCO3+ 1.0000 CO3-- +* 1.0000 Y+++ +* ref-state data: +* logK = -8.050 [source: 95spa/bru ] +* delG0f = -300.973 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YCl++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 04-oct-1996 +* mol.wt. = 124.359 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Y +**** + 3 species in aqueous dissociation reaction: + -1.0000 YCl++ 1.0000 Cl- + 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YCl++ 1.0000 Cl- +* 1.0000 Y+++ +* ref-state data: +* logK = -0.300 [source: 95spa/bru ] +* delG0f = -195.588 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YF++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 107.904 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Y +**** + 3 species in aqueous dissociation reaction: + -1.0000 YF++ 1.0000 F- + 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YF++ 1.0000 F- +* 1.0000 Y+++ +* ref-state data: +* logK = -4.300 [source: 95spa/bru ] +* delG0f = -237.006 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YF2+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 126.903 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Y +**** + 3 species in aqueous dissociation reaction: + -1.0000 YF2+ 1.0000 Y+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YF2+ 1.0000 Y+++ +* 2.0000 F- +* ref-state data: +* logK = -7.800 [source: 95spa/bru ] +* delG0f = -309.121 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 145.901 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 Y +**** + 3 species in aqueous dissociation reaction: + -1.0000 YF3(aq) 1.0000 Y+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YF3(aq) 1.0000 Y+++ +* 3.0000 F- +* ref-state data: +* logK = -11.200 [source: 95spa/bru ] +* delG0f = -381.100 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 185.893 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 YH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.6054 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YH2PO4++ 1.0000 H2PO4- +* 1.0000 Y+++ +* ref-state data: +* logK = -2.400 [source: 95spa/bru ] +* delG0f = -437.214 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 149.923 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 3.0000 O + 1.0000 Y +**** + 3 species in aqueous dissociation reaction: + -1.0000 YHCO3++ 1.0000 HCO3- + 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YHCO3++ 1.0000 HCO3- +* 1.0000 Y+++ +* ref-state data: +* logK = -2.300 [source: 95spa/bru ] +* delG0f = -307.220 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 184.885 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Y +**** + 3 species in aqueous dissociation reaction: + -1.0000 YHPO4+ 1.0000 HPO4-- + 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YHPO4+ 1.0000 HPO4-- +* 1.0000 Y+++ +* ref-state data: +* logK = -5.900 [source: 95spa/bru ] +* delG0f = -432.159 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YNO3++ + sp.type = aqueous +* EQ3/6 = com + revised = 26-aug-1996 +* mol.wt. = 150.911 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 N 3.0000 O 1.0000 Y +**** + 3 species in aqueous dissociation reaction: + -1.0000 YNO3++ 1.0000 NO3- + 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YNO3++ 1.0000 NO3- +* 1.0000 Y+++ +* ref-state data: +* logK = -0.400 [source: 95spa/bru ] +* delG0f = -190.853 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YOH++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 105.913 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 YOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.6951 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YOH++ 1.0000 OH- +* 1.0000 Y+++ +* ref-state data: +* logK = -6.300 [source: 95spa/bru ] +* delG0f = -209.990 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 183.877 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 P 1.0000 Y +**** + 4 species in aqueous dissociation reaction: + -1.0000 YPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.2782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YPO4(aq) 1.0000 PO4--- +* 1.0000 Y+++ +* ref-state data: +* logK = -12.600 [source: 95spa/bru ] +* delG0f = -424.489 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YSO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-aug-1996 +* mol.wt. = 184.969 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Y +**** + 3 species in aqueous dissociation reaction: + -1.0000 YSO4+ 1.0000 SO4-- + 1.0000 Y+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YSO4+ 1.0000 SO4-- +* 1.0000 Y+++ +* ref-state data: +* logK = -3.400 [source: 95spa/bru ] +* delG0f = -346.368 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Yb(But)++ Yb(CH3(CH2)2CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 260.138 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 2.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(But)++ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7458 2.1382 2.3806 2.4515 + 2.3811 2.2088 1.9716 1.6972 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -241.293 kcal/mol [reported] +* delH0f = -291.999 kcal/mol [reported] +* S0PrTr = -25.387 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(But)2+ Yb(CH3(CH2)2CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 347.237 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 4.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(But)2+ -2.0000 H+ + 1.0000 Yb+++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3314 5.0460 5.4136 5.4159 + 5.1045 4.5984 3.9719 3.2776 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -328.536 kcal/mol [reported] +* delH0f = -422.417 kcal/mol [reported] +* S0PrTr = 6.898 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(CH3COO)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 291.129 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(CH3COO)2+ -2.0000 H+ + 1.0000 Yb+++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5222 5.1310 5.5827 5.8253 + 5.9089 5.8427 5.6710 5.4225 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -335.520 kcal/mol [reported] +* delH0f = -399.750 kcal/mol [reported] +* S0PrTr = -19.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(CH3COO)3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 350.174 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 6.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(CH3COO)3(aq) -3.0000 H+ + 1.0000 Yb+++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.5775 8.5688 9.3760 9.8936 + 10.2064 10.2840 10.1911 9.9702 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -425.590 kcal/mol [reported] +* delH0f = -520.890 kcal/mol [reported] +* S0PrTr = -9.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(CO3)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-aug-1996 +* mol.wt. = 293.058 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 2.0000 C 6.0000 O 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(CO3)2- -2.0000 H+ + 1.0000 Yb+++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.0576 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Yb(CO3)2- 1.0000 Yb+++ +* 2.0000 CO3-- +* ref-state data: +* logK = -13.600 [source: 95spa/bru ] +* delG0f = -423.936 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(For)++ Yb(CHO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 218.058 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 2.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(For)++ -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.7714 1.0533 1.3201 1.5331 + 1.7193 1.8467 1.9328 2.0007 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -240.545 kcal/mol [reported] +* delH0f = -265.749 kcal/mol [reported] +* S0PrTr = -35.487 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(For)2+ Yb(CHO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 263.075 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 4.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(For)2+ -2.0000 H+ + 1.0000 Yb+++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3667 2.8858 3.4414 3.9532 + 4.4787 4.9120 5.2749 5.6055 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -327.027 kcal/mol [reported] +* delH0f = -370.998 kcal/mol [reported] +* S0PrTr = -16.973 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(HPO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-aug-1996 +* mol.wt. = 364.999 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 2.0000 H 8.0000 O 2.0000 P + 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Yb(HPO4)2- 1.0000 Yb+++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Yb(HPO4)2- 1.0000 Yb+++ +* 2.0000 HPO4-- +* ref-state data: +* logK = -10.200 [source: 95spa/bru ] +* delG0f = -687.535 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(OH)4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-aug-1996 +* mol.wt. = 241.069 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(OH)4- -4.0000 H+ + 1.0000 Yb+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 32.6803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Yb(OH)4- 1.0000 Yb+++ +* 4.0000 OH- +* ref-state data: +* logK = -23.300 [source: 95spa/bru ] +* delG0f = -335.167 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(PO4)2--- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-aug-1996 +* mol.wt. = 362.983 g/mol +* DHazero = 4.0 + charge = -3.0 +**** + 3 element(s): + 8.0000 O 2.0000 P 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(PO4)2--- -2.0000 H+ + 1.0000 Yb+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.7437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Yb(PO4)2--- 1.0000 Yb+++ +* 2.0000 PO4--- +* ref-state data: +* logK = -21.900 [source: 95spa/bru ] +* delG0f = -669.877 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(Pent)++ Yb(CH3(CH2)3CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 274.165 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 2.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(Pent)++ -1.0000 H+ + 1.0000 Pentanoic_acid(aq) 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.7323 2.1675 2.3651 2.3177 + 2.0535 1.6641 1.1988 0.6895 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -239.283 kcal/mol [reported] +* delH0f = -298.479 kcal/mol [reported] +* S0PrTr = -18.887 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(Pent)2+ Yb(CH3(CH2)3CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 375.291 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 10.0000 C 18.0000 H 4.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(Pent)2+ -2.0000 H+ + 1.0000 Yb+++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.3378 5.1142 5.3080 4.9459 + 4.0684 2.9420 1.6712 0.3156 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -324.503 kcal/mol [reported] +* delH0f = -434.659 kcal/mol [reported] +* S0PrTr = 22.260 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(Prop)++ Yb(CH3CH2CO2)++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 246.111 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 2.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(Prop)++ -1.0000 H+ + 1.0000 Propanoic_acid(aq) 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9857 2.3266 2.5251 2.5709 + 2.4921 2.3270 2.1051 1.8453 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -243.276 kcal/mol [reported] +* delH0f = -286.522 kcal/mol [reported] +* S0PrTr = -30.687 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(Prop)2+ Yb(CH3CH2CO2)2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 319.183 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 4.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(Prop)2+ -2.0000 H+ + 1.0000 Yb+++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7495 5.3927 5.7314 5.7572 + 5.5226 5.1222 4.6149 4.0373 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -332.543 kcal/mol [reported] +* delH0f = -412.078 kcal/mol [reported] +* S0PrTr = -5.628 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Yb(SO4)2- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-aug-1996 +* mol.wt. = 365.167 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Yb(SO4)2- 1.0000 Yb+++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 Yb(SO4)2- 1.0000 Yb+++ +* 2.0000 SO4-- +* ref-state data: +* logK = -5.100 [source: 95spa/bru ] +* delG0f = -515.818 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbCH3COO++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 01-mar-1994 +* mol.wt. = 232.085 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 YbCH3COO++ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8883 2.1990 2.4187 2.5222 + 2.5336 2.4652 2.3414 2.1780 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -244.760 kcal/mol [reported] +* delH0f = -280.040 kcal/mol [reported] +* S0PrTr = -36.600 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbCO3+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 233.049 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 YbCO3+ -1.0000 H+ + 1.0000 HCO3- 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9037 2.0392 2.2316 2.4388 + 2.6520 2.7847 2.7929 2.5836 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -290.500 kcal/mol [reported] +* delH0f = -305.400 kcal/mol [reported] +* S0PrTr = -50.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbCl++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 208.493 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbCl++ 1.0000 Cl- + 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0017 -0.1620 -0.4916 -0.9330 + -1.5411 -2.2075 -2.9567 -3.8558 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -184.600 kcal/mol [reported] +* delH0f = -196.900 kcal/mol [reported] +* S0PrTr = -31.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbCl2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 243.945 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbCl2+ 1.0000 Yb+++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4573 0.2624 -0.1668 -0.7623 + -1.6139 -2.5886 -3.7397 -5.2044 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -215.400 kcal/mol [reported] +* delH0f = -236.000 kcal/mol [reported] +* S0PrTr = -16.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbCl3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 279.398 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbCl3(aq) 1.0000 Yb+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.8132 0.7601 0.4989 0.0457 + -0.7082 -1.6843 -2.9623 -4.7466 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -246.100 kcal/mol [reported] +* delH0f = -278.100 kcal/mol [reported] +* S0PrTr = -12.900 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbCl4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 314.851 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbCl4- 1.0000 Yb+++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.8991 1.1845 1.4448 1.5929 + 1.5695 1.2943 0.6913 -0.4397 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -276.900 kcal/mol [reported] +* delH0f = -323.800 kcal/mol [reported] +* S0PrTr = -21.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbF++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 192.038 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 1.0000 F 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbF++ 1.0000 F- + 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.5024 -4.8085 -5.3101 -5.9084 + -6.6726 -7.4693 -8.3371 -9.3498 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -226.900 kcal/mol [reported] +* delH0f = -234.900 kcal/mol [reported] +* S0PrTr = -19.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbF2+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 211.037 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 2.0000 F 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbF2+ 1.0000 Yb+++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.2716 -8.3709 -8.7032 -9.2117 + -9.9791 -10.8955 -12.0166 -13.4797 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -299.100 kcal/mol [reported] +* delH0f = -317.700 kcal/mol [reported] +* S0PrTr = -15.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbF3(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 230.035 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 3.0000 F 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbF3(aq) 1.0000 Yb+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.3575 -11.0537 -10.9092 -10.9751 + -11.3266 -11.9762 -12.9981 -14.5914 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -370.100 kcal/mol [reported] +* delH0f = -403.900 kcal/mol [reported] +* S0PrTr = -26.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbF4- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 249.034 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 4.0000 F 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbF4- 1.0000 Yb+++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -14.2383 -13.2234 -12.1654 -11.3020 + -10.6285 -10.3673 -10.5653 -11.4195 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -440.400 kcal/mol [reported] +* delH0f = -495.300 kcal/mol [reported] +* S0PrTr = -57.300 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbH2PO4++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 270.027 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 YbH2PO4++ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.9739 -9.5217 -9.3106 -9.4012 + -9.8260 -10.5120 -11.4556 -12.7561 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -426.300 kcal/mol [reported] +* delH0f = -473.900 kcal/mol [reported] +* S0PrTr = -37.310 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbHCO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 234.057 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 3.0000 O + 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbHCO3++ 1.0000 HCO3- + 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.8360 -1.8398 -2.0311 -2.3735 + -2.9061 -3.5275 -4.2490 -5.1261 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -295.792 kcal/mol [reported] +* delH0f = -323.900 kcal/mol [reported] +* S0PrTr = -20.700 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbHPO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-aug-1996 +* mol.wt. = 269.019 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbHPO4+ 1.0000 HPO4-- + 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YbHPO4+ 1.0000 HPO4-- +* 1.0000 Yb+++ +* ref-state data: +* logK = -6.000 [source: 95spa/bru ] +* delG0f = -421.495 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbNO3++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 235.045 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 N 3.0000 O 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbNO3++ 1.0000 NO3- + 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.8131 -0.2148 0.3019 0.6244 + 0.7724 0.7183 0.4893 0.0529 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -179.800 kcal/mol [reported] +* delH0f = -217.600 kcal/mol [reported] +* S0PrTr = -47.000 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 189.039 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 O 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 YbO+ -2.0000 H+ + 1.0000 H2O 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.0811 15.7506 13.1768 10.9206 + 8.7834 7.1422 5.8165 4.6875 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -188.200 kcal/mol [reported] +* delH0f = -203.400 kcal/mol [reported] +* S0PrTr = 2.200 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbO2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 205.039 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 2.0000 O 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 YbO2- -4.0000 H+ + 1.0000 Yb+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 36.7299 32.6741 28.2164 24.3403 + 20.7289 18.0440 15.9986 14.4437 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -221.800 kcal/mol [reported] +* delH0f = -232.900 kcal/mol [reported] +* S0PrTr = 25.800 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbO2H(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 206.047 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 H 2.0000 O 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 YbO2H(aq) -3.0000 H+ + 1.0000 Yb+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 27.3640 23.8780 20.1236 16.9295 + 14.0156 11.8778 10.2304 8.8820 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -233.800 kcal/mol [reported] +* delH0f = -246.500 kcal/mol [reported] +* S0PrTr = 36.500 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbOH++ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 190.047 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 YbOH++ -1.0000 H+ + 1.0000 H2O 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.8542 7.6143 6.1989 4.9196 + 3.6692 2.6770 1.8526 1.1386 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -199.300 kcal/mol [reported] +* delH0f = -210.700 kcal/mol [reported] +* S0PrTr = -13.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-aug-1996 +* mol.wt. = 268.011 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 P 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 YbPO4(aq) -1.0000 H+ + 1.0000 HPO4-- 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.5782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* -1.0000 YbPO4(aq) 1.0000 PO4--- +* 1.0000 Yb+++ +* ref-state data: +* logK = -21.900 [source: 95spa/bru ] +* delG0f = -426.377 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +YbSO4+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 269.104 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Yb +**** + 3 species in aqueous dissociation reaction: + -1.0000 YbSO4+ 1.0000 SO4-- + 1.0000 Yb+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.2945 -3.5697 -3.9841 -4.4554 + -5.0622 -5.7407 -6.5737 -7.7169 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95haa/sho ] +* delG0f = -335.800 kcal/mol [reported] +* delH0f = -37.200 kcal/mol [reported] +* S0PrTr = -20.100 cal/(mol*K) [reported] +* Selec = 0.000 cal/(mol*K) [source: 72kes ] ++-------------------------------------------------------------------- +Zn(Ala)+ Zn(C3H6NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 153.476 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 3.0000 C 6.0000 H 1.0000 N + 2.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Ala)+ -1.0000 H+ + 1.0000 Alanine(aq) 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.8907 5.4147 4.6842 3.8742 + 2.9357 2.0731 1.2709 0.5231 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -116.613 kcal/mol [reported] +* delH0f = -161.048 kcal/mol [reported] +* S0PrTr = 17.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(Ala)2(aq) Zn(C3H6NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 241.562 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 6.0000 C 12.0000 H 2.0000 N + 4.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Ala)2(aq) -2.0000 H+ + 1.0000 Zn++ 2.0000 Alanine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.4856 11.4994 9.9453 8.1961 + 6.1558 4.2854 2.5657 0.9892 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -197.112 kcal/mol [reported] +* delH0f = -283.389 kcal/mol [reported] +* S0PrTr = 60.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(But)+ Zn(CH3(CH2)2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 152.488 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 4.0000 C 7.0000 H 2.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(But)+ -1.0000 H+ + 1.0000 Butanoic_acid(aq) 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.1053 3.3682 3.4794 3.4463 + 3.2899 3.0636 2.7926 2.4955 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -121.815 kcal/mol [reported] +* delH0f = -166.539 kcal/mol [reported] +* S0PrTr = 5.790 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(But)2(aq) Zn(CH3(CH2)2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 239.587 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 8.0000 C 14.0000 H 4.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(But)2(aq) -2.0000 H+ + 1.0000 Zn++ 2.0000 Butanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.7184 7.2956 7.4793 7.2924 + 6.7790 6.1078 5.3505 4.5510 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -207.667 kcal/mol [reported] +* delH0f = -296.560 kcal/mol [reported] +* S0PrTr = 34.741 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(CH3COO)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 04-feb-1991 +* mol.wt. = 183.479 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 4.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(CH3COO)2(aq) -2.0000 H+ + 1.0000 Zn++ 2.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.7548 6.0620 6.1406 6.0193 + 5.7222 5.3387 4.8979 4.4152 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -216.450 kcal/mol [reported] +* delH0f = -271.500 kcal/mol [reported] +* S0PrTr = 22.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(CH3COO)3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 04-feb-1991 +* mol.wt. = 242.524 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 6.0000 C 9.0000 H 6.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(CH3COO)3- -3.0000 H+ + 1.0000 Zn++ 3.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.2136 10.0715 10.5953 10.7476 + 10.6183 10.3205 9.9658 9.6706 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -305.740 kcal/mol [reported] +* delH0f = -378.900 kcal/mol [reported] +* S0PrTr = 23.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(CN)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 169.461 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 4.0000 C 4.0000 N 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zn(CN)4-- 1.0000 Zn++ + 4.0000 CN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -18.5295 -16.7040 -14.8532 -13.4426 + -12.4246 -12.0106 -12.1963 -13.1455 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = 446.900 kj/mol [reported] +* delG0f = 446.900 kj/mol [calculated] +* delH0f = 342.300 kj/mol [reported] +* S0PrTr = 226.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(For)+ Zn(CHO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 110.408 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 2.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(For)+ -1.0000 H+ + 1.0000 Formic_acid(aq) 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8030 1.9828 2.1499 2.2877 + 2.4162 2.5116 2.5826 2.6458 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -121.477 kcal/mol [reported] +* delH0f = -140.698 kcal/mol [reported] +* S0PrTr = -4.310 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(For)2(aq) Zn(CHO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 155.425 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 2.0000 H 4.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(For)2(aq) -2.0000 H+ + 1.0000 Zn++ 2.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.1647 4.5857 5.0022 5.3643 + 5.7208 6.0047 6.2359 6.4464 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -206.908 kcal/mol [reported] +* delH0f = -245.726 kcal/mol [reported] +* S0PrTr = 11.424 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(For)3- Zn(CHO2)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 200.443 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 4 element(s): + 3.0000 C 3.0000 H 6.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(For)3- -3.0000 H+ + 1.0000 Zn++ 3.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 10.7706 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1202.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(For)4-- Zn(CHO2)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 245.461 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 4.0000 C 4.0000 H 8.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(For)4-- -4.0000 H+ + 1.0000 Zn++ 4.0000 Formic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.2746 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1555.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(Gly)+ Zn(C2H4NO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 139.449 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 5 element(s): + 2.0000 C 4.0000 H 1.0000 N + 2.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Gly)+ -1.0000 H+ + 1.0000 Glycine(aq) 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.8666 4.3980 3.7241 2.9988 + 2.1710 1.4147 0.7101 0.0481 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -117.818 kcal/mol [reported] +* delH0f = -151.609 kcal/mol [reported] +* S0PrTr = 18.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(Gly)2(aq) Zn(C2H4NO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 213.509 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 5 element(s): + 4.0000 C 8.0000 H 2.0000 N + 4.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Gly)2(aq) -2.0000 H+ + 1.0000 Zn++ 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.6211 9.7468 8.4576 7.0525 + 5.4434 3.9823 2.6425 1.4116 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -199.139 kcal/mol [reported] +* delH0f = -267.408 kcal/mol [reported] +* S0PrTr = 55.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(Glyc)+ Zn(CH3OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 140.434 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 3.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Glyc)+ -1.0000 H+ + 1.0000 Glycolic_acid(aq) 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.2005 1.4536 1.6353 1.7296 + 1.7592 1.7300 1.6620 1.5763 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -159.617 kcal/mol [reported] +* delH0f = -194.550 kcal/mol [reported] +* S0PrTr = 0.190 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(Glyc)2(aq) Zn(CH3OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 215.478 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 6.0000 H 6.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Glyc)2(aq) -2.0000 H+ + 1.0000 Zn++ 2.0000 Glycolic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.8690 3.4371 3.8364 4.0279 + 4.0630 3.9682 3.7939 3.5849 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -283.311 kcal/mol [reported] +* delH0f = -353.139 kcal/mol [reported] +* S0PrTr = 21.813 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(Lac)+ Zn(CH3CH2OCO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 154.461 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 3.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Lac)+ -1.0000 H+ + 1.0000 Lactic_acid(aq) 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.6342 1.6632 1.5500 1.3467 + 1.0545 0.7440 0.4206 0.0915 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -160.731 kcal/mol [reported] +* delH0f = -200.064 kcal/mol [reported] +* S0PrTr = 18.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(Lac)2(aq) Zn(CH3CH2OCO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 243.532 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 6.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Lac)2(aq) -2.0000 H+ + 1.0000 Zn++ 2.0000 Lactic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.8039 3.9758 3.8120 3.4049 + 2.7711 2.0843 1.3789 0.6821 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -285.376 kcal/mol [reported] +* delH0f = -364.728 kcal/mol [reported] +* S0PrTr = 55.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(N3)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 149.430 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 6.0000 N 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zn(N3)2(aq) 1.0000 Zn++ + 2.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.1954 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 542.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(NH3)++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 82.421 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 3.0000 H 1.0000 N 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zn(NH3)++ 1.0000 NH3(aq) + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.0527 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -185.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(NH3)2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 99.451 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 6.0000 H 2.0000 N 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zn(NH3)2++ 1.0000 Zn++ + 2.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.2590 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -225.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(NH3)3++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 116.482 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 9.0000 H 3.0000 N 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zn(NH3)3++ 1.0000 Zn++ + 3.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.4653 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -264.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(NH3)4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 133.512 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 12.0000 H 4.0000 N 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zn(NH3)4++ 1.0000 Zn++ + 4.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.1737 -8.3738 -7.2427 -5.8788 + -4.1050 -2.3437 -0.6330 1.0066 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 64cri/cob +* ref-state data [source: 82wag/eva ] +* delG0f = -301.900 kj/mol [reported] +* delG0f = -301.900 kj/mol [calculated] +* delH0f = -533.500 kj/mol [reported] +* S0PrTr = 301.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(OH)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 99.405 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(OH)2(aq) -2.0000 H+ + 1.0000 Zn++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.3282 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -522.730 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(OH)3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 116.412 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(OH)3- -3.0000 H+ + 1.0000 Zn++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 28.8369 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -694.220 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(OH)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 133.419 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(OH)4-- -4.0000 H+ + 1.0000 Zn++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 41.6052 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -858.520 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(OH)Cl(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 117.850 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 Cl 1.0000 H 1.0000 O + 1.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Zn(OH)Cl(aq) -1.0000 H+ + 1.0000 Cl- 1.0000 H2O + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.5417 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -472.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(Pent)+ Zn(CH3(CH2)3CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 166.515 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 5.0000 C 9.0000 H 2.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Pent)+ -1.0000 H+ + 1.0000 Pentanoic_acid(aq) 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.1895 3.4869 3.5439 3.3838 + 3.0252 2.5746 2.0688 1.5286 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -119.683 kcal/mol [reported] +* delH0f = -172.896 kcal/mol [reported] +* S0PrTr = 12.290 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(Pent)2(aq) Zn(CH3(CH2)3CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 267.641 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 10.0000 C 18.0000 H 4.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Pent)2(aq) -2.0000 H+ + 1.0000 Zn++ 2.0000 Pentanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.8929 7.5243 7.5256 6.9675 + 5.8852 4.5984 3.2111 1.7778 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -203.415 kcal/mol [reported] +* delH0f = -308.690 kcal/mol [reported] +* S0PrTr = 49.747 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(Prop)+ Zn(CH3CH2CO2)+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 138.462 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 3.0000 C 5.0000 H 2.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Prop)+ -1.0000 H+ + 1.0000 Propanoic_acid(aq) 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.4437 3.6467 3.7046 3.6377 + 3.4644 3.2385 2.9778 2.6928 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -123.675 kcal/mol [reported] +* delH0f = -160.939 kcal/mol [reported] +* S0PrTr = 0.490 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(Prop)2(aq) Zn(CH3CH2CO2)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 211.533 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 6.0000 C 10.0000 H 4.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(Prop)2(aq) -2.0000 H+ + 1.0000 Zn++ 2.0000 Propanoic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.3176 7.8029 7.9340 7.7482 + 7.2866 6.6959 6.0296 5.3148 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho/kor ] +* delG0f = -211.455 kcal/mol [reported] +* delH0f = -285.915 kcal/mol [reported] +* S0PrTr = 22.506 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(SCN)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 181.557 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 2.0000 C 2.0000 N 2.0000 S + 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zn(SCN)2(aq) 1.0000 Zn++ + 2.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.8800 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 33.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(SCN)4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 297.725 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 4 element(s): + 4.0000 C 4.0000 N 4.0000 S + 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zn(SCN)4-- 1.0000 Zn++ + 4.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.2479 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 216.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnBr+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 145.294 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Br 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnBr+ 1.0000 Br- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.6365 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -247.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnBr2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 225.198 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Br 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnBr2(aq) 1.0000 Zn++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.0492 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -349.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnBr3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 305.102 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 Br 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnBr3- 1.0000 Zn++ + 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.8474 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -448.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnCH3COO+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 04-feb-1991 +* mol.wt. = 124.435 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 C 3.0000 H 2.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnCH3COO+ -1.0000 H+ + 1.0000 Acetic_acid(aq) 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2415 3.1519 2.9287 2.6420 + 2.2815 1.9266 1.5725 1.2161 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho/kor ] +* delG0f = -125.660 kcal/mol [reported] +* delH0f = -155.120 kcal/mol [reported] +* S0PrTr = 9.400 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnCO3(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 125.399 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnCO3(aq) -1.0000 H+ + 1.0000 HCO3- 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.4288 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 ZnCO3(aq) -1.0000 CO3-- +* -1.0000 Zn++ +* ref-state data: +* logK = 3.900 [source: 89zac/kit ] +* delG0f = -166.712 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnCl+ + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 100.843 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 Cl 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnCl+ 1.0000 Cl- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4368 -0.1986 -1.0678 -1.9978 + -3.0867 -4.1379 -5.2106 -6.3973 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -66.850 kcal/mol [reported] +* delH0f = -66.240 kcal/mol [reported] +* S0PrTr = 23.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnCl2(aq) + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 15-feb-1991 +* mol.wt. = 136.295 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 Cl 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnCl2(aq) 1.0000 Zn++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.1417 -0.2507 -0.9536 -1.8403 + -3.0187 -4.2821 -5.6886 -7.3818 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -98.300 kcal/mol [reported] +* delH0f = -109.080 kcal/mol [reported] +* S0PrTr = 27.030 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnCl3- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 171.748 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 Cl 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnCl3- 1.0000 Zn++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.0986 0.0198 -0.3858 -1.0586 + -2.0886 -3.2896 -4.6921 -6.4256 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -129.310 kcal/mol [reported] +* delH0f = -151.060 kcal/mol [reported] +* S0PrTr = 25.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnCl4-- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 20-feb-1991 +* mol.wt. = 207.201 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 Cl 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnCl4-- 1.0000 Zn++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.9434 -0.8605 -1.1508 -1.7822 + -2.8373 -4.1131 -5.6188 -7.4713 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 94sve ] +* delG0f = -161.890 kcal/mol [reported] +* delH0f = -195.200 kcal/mol [reported] +* S0PrTr = 36.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnClO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 164.840 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 Cl 4.0000 O 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnClO4+ 1.0000 ClO4- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.2768 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -163.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnF+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1980 +* mol.wt. = 84.388 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 F 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnF+ 1.0000 F- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.1500 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 ZnF+ -1.0000 F- +* -1.0000 Zn++ +* ref-state data: +* logK = 1.150 [source: 76smi/mar ] +* delG0f = -104.109 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnH2PO4+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 09-nov-1993 +* mol.wt. = 162.377 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 P + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnH2PO4+ 1.0000 H+ + 1.0000 HPO4-- 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.4300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 ZnH2PO4+ -1.0000 H+ +* -1.0000 HPO4-- -1.0000 Zn++ +* ref-state data: +* logK = 0.430 [source: 76smi/mar ] +* delG0f = -296.097 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnHCO3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 30-apr-1990 +* mol.wt. = 126.407 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 4 element(s): + 1.0000 C 1.0000 H 3.0000 O + 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnHCO3+ 1.0000 HCO3- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.4200 -1.6000 -1.8200 + -2.2000 -2.7100 -3.4100 -4.5500 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 ZnHCO3+ -1.0000 HCO3- +* -1.0000 Zn++ +* ref-state data: +* logK = 1.420 [source: 87bou/bar ] +* delG0f = -177.419 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnHPO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 26-jul-1990 +* mol.wt. = 161.369 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnHPO4(aq) 1.0000 HPO4-- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.2600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 ZnHPO4(aq) -1.0000 HPO4-- +* -1.0000 Zn++ +* ref-state data: +* logK = 3.260 [source: 76smi/mar ] +* delG0f = -299.957 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnI+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 192.294 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 1.0000 I 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnI+ 1.0000 I- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.0134 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -182.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnI2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 319.199 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 2.0000 I 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnI2(aq) 1.0000 Zn++ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.8437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -240.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnI3- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 446.103 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 3.0000 I 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnI3- 1.0000 Zn++ + 3.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.0054 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -291.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnI4-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 573.008 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 4.0000 I 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnI4-- 1.0000 Zn++ + 4.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.6052 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -340.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnN3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 107.410 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 3.0000 N 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnN3+ 1.0000 N3- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.4420 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 198.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnOH+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 11-apr-1991 +* mol.wt. = 82.397 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnOH+ -1.0000 H+ + 1.0000 H2O 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.9600 7.9300 6.9900 + 6.0600 5.3300 4.7400 4.2500 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 ZnOH+ -1.0000 H2O +* -1.0000 Zn++ 1.0000 H+ +* ref-state data: +* logK = -8.960 [source: 87bou/bar ] +* delG0f = -79.664 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnPO4- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 160.361 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 4.0000 O 1.0000 P 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnPO4- -1.0000 H+ + 1.0000 HPO4-- 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.3018 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 ZnPO4- -1.0000 PO4--- +* -1.0000 Zn++ +* ref-state data: +* logK = 8.020 [source: 79mat/spo ] +* delG0f = -289.641 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnSO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 161.454 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnSO4(aq) 1.0000 SO4-- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.1079 -2.3062 -2.6537 -3.0650 + -3.6603 -4.3951 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: 69hel +* ref-state data [source: 82wag/eva ] +* delG0f = -904.900 kj/mol [reported] +* delG0f = -904.900 kj/mol [calculated] +* delH0f = -1047.700 kj/mol [reported] +* S0PrTr = 5.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnSeO4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 28-aug-1984 +* mol.wt. = 208.348 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 O 1.0000 Se 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnSeO4(aq) 1.0000 SeO4-- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.1900 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 ZnSeO4(aq) -1.0000 SeO4-- +* -1.0000 Zn++ +* ref-state data: +* logK = 2.190 [source: 76smi/mar ] +* delG0f = -143.688 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zr(OH)3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 142.246 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Zr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zr(OH)3+ -3.0000 H+ + 1.0000 Zr++++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.6693 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -294.500 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zr(OH)4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 159.253 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Zr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zr(OH)4(aq) -4.0000 H+ + 1.0000 Zr++++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.4666 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -350.100 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zr(OH)5- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 176.261 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 5.0000 H 5.0000 O 1.0000 Zr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zr(OH)5- -5.0000 H+ + 1.0000 Zr++++ 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.9754 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Zr(OH)5- -5.0000 OH- +* -1.0000 Zr++++ +* ref-state data: +* logK = 54.000 [source: 89smi/mar ] +* delG0f = -386.994 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zr(SO4)2(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 283.351 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zr(SO4)2(aq) 1.0000 Zr++++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.2965 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -489.800 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zr(SO4)3-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 379.415 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 3 element(s): + 12.0000 O 3.0000 S 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zr(SO4)3-- 1.0000 Zr++++ + 3.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.3007 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -669.100 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zr3(OH)4(8+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-oct-1996 +* mol.wt. = 341.701 g/mol +* DHazero = 6.0 + charge = 8.0 +**** + 3 element(s): + 4.0000 H 4.0000 O 3.0000 Zr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zr3(OH)4(8+) -4.0000 H+ + 3.0000 Zr++++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.5803 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Zr3(OH)4(8+) -4.0000 OH- +* -3.0000 Zr++++ +* ref-state data: +* logK = 55.400 [source: 89smi/mar ] +* delG0f = -602.009 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zr4(OH)8(8+) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 03-oct-1996 +* mol.wt. = 500.955 g/mol +* DHazero = 6.0 + charge = 8.0 +**** + 3 element(s): + 8.0000 H 8.0000 O 4.0000 Zr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zr4(OH)8(8+) -8.0000 H+ + 4.0000 Zr++++ 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 5.9606 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 Zr4(OH)8(8+) -8.0000 OH- +* -4.0000 Zr++++ +* ref-state data: +* logK = 106.000 [source: 89smi/mar ] +* delG0f = -946.770 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZrF+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 27-mar-1990 +* mol.wt. = 110.222 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 2 element(s): + 1.0000 F 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZrF+++ 1.0000 F- + 1.0000 Zr++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.5835 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -204.400 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZrF2++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 129.221 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 2 element(s): + 2.0000 F 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZrF2++ 1.0000 Zr++++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -15.7377 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -281.500 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZrF3+ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 148.219 g/mol +* DHazero = 4.0 + charge = 1.0 +**** + 2 element(s): + 3.0000 F 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZrF3+ 1.0000 Zr++++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -21.2792 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -356.400 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZrF4(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 167.218 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 4.0000 F 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZrF4(aq) 1.0000 Zr++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -25.9411 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -430.100 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZrF5- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 186.216 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 2 element(s): + 5.0000 F 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZrF5- 1.0000 Zr++++ + 5.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -30.3098 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -503.400 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZrF6-- + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 205.214 g/mol +* DHazero = 4.0 + charge = -2.0 +**** + 2 element(s): + 6.0000 F 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZrF6-- 1.0000 Zr++++ + 6.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -34.0188 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -575.800 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZrOH+++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 108.231 g/mol +* DHazero = 5.0 + charge = 3.0 +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Zr +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZrOH+++ -1.0000 H+ + 1.0000 H2O 1.0000 Zr++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.0457 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -182.100 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZrSO4++ + sp.type = aqueous +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 187.288 g/mol +* DHazero = 4.5 + charge = 2.0 +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZrSO4++ 1.0000 SO4-- + 1.0000 Zr++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.6064 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -308.200 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +a-Aminobutyric_acid(aq) C4H9NO2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 103.121 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 4 element(s): + 4.0000 C 9.0000 H 1.0000 N + 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 a-Aminobutyric_acid(aq) -1.5000 O2(g) + -1.0000 NH3(aq) 1.0000 H2O + 2.0000 Glycine(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 113.3759 102.9293 90.8292 79.6758 + 68.5845 59.7401 52.5115 46.4879 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = -87.120 kcal/mol [reported] +* delH0f = -138.180 kcal/mol [reported] +* S0PrTr = 46.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +m-Toluate C8H7O2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 135.142 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 C 7.0000 H 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 m-Toluate -4.0000 H2O + -1.0000 H+ -1.0000 O2(g) + 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 79.8172 73.4027 66.0408 59.3382 + 52.7844 47.6822 43.6595 40.5403 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -52.150 kcal/mol [reported] +* delH0f = -95.350 kcal/mol [reported] +* S0PrTr = 39.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +m-Toluic_acid(aq) C8H8O2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 136.150 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 8.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 m-Toluic_acid(aq) -4.0000 H2O + -1.0000 O2(g) 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 75.5150 69.1439 61.7362 54.9064 + 48.1283 42.7438 38.3688 34.7692 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -57.960 kcal/mol [reported] +* delH0f = -95.450 kcal/mol [reported] +* S0PrTr = 59.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Butane(aq) C4H10 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 58.123 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 4.0000 C 10.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 n-Butane(aq) -1.0000 H2O + 0.5000 O2(g) 2.0000 Ethane(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -39.5073 -35.8292 -31.5405 -27.5653 + -23.5900 -20.3987 -17.7666 -15.5361 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 0.036 kcal/mol [reported] +* delH0f = -36.230 kcal/mol [reported] +* S0PrTr = 40.020 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Butylbenzene(aq) C6H5C4H9 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1990 +* mol.wt. = 134.221 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 10.0000 C 14.0000 H +**** + 4 species in aqueous dissociation reaction: + -3.0000 n-Butylbenzene(aq) -3.0000 O2(g) + 5.0000 Benzene(aq) 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 231.9484 211.4404 187.9359 166.5583 + 145.6260 129.2021 115.9553 104.9774 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 36.110 kcal/mol [reported] +* delH0f = -14.430 kcal/mol [reported] +* S0PrTr = 62.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Heptane(aq) C7H16 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 100.204 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 7.0000 C 16.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 n-Heptane(aq) -2.5000 H2O + 1.2500 O2(g) 3.5000 Ethane(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -98.3184 -89.1690 -78.4867 -68.5726 + -58.6451 -50.6653 -44.0760 -38.4859 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 6.470 kcal/mol [reported] +* delH0f = -52.950 kcal/mol [reported] +* S0PrTr = 60.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Heptylbenzene(aq) C6H5C7H15 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1990 +* mol.wt. = 176.302 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 13.0000 C 20.0000 H +**** + 4 species in aqueous dissociation reaction: + -3.0000 n-Heptylbenzene(aq) -5.2500 O2(g) + 6.5000 Benzene(aq) 10.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 414.1515 377.6017 335.6840 297.5284 + 260.1327 230.7613 207.0494 187.3854 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 42.640 kcal/mol [reported] +* delH0f = -31.090 kcal/mol [reported] +* S0PrTr = 82.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Hexane(aq) C6H14 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 86.177 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 6.0000 C 14.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 n-Hexane(aq) -2.0000 H2O + 1.0000 O2(g) 3.0000 Ethane(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -78.6474 -71.3197 -62.7654 -54.8271 + -46.8791 -40.4910 -35.2162 -30.7408 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 4.420 kcal/mol [reported] +* delH0f = -47.400 kcal/mol [reported] +* S0PrTr = 52.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Hexylbenzene(aq) C6H5C6H13 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 162.275 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 12.0000 C 18.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 n-Hexylbenzene(aq) -1.5000 O2(g) + 2.0000 Benzene(aq) 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 117.7470 107.3511 95.4301 84.5809 + 73.9500 65.6022 58.8642 53.2773 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 40.390 kcal/mol [reported] +* delH0f = -25.590 kcal/mol [reported] +* S0PrTr = 76.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Octane(aq) C8H18 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 114.231 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 8.0000 C 18.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 n-Octane(aq) -3.0000 H2O + 1.5000 O2(g) 4.0000 Ethane(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -118.0073 -106.9744 -94.0930 -82.1377 + -70.1658 -60.5412 -52.5911 -45.8409 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 8.580 kcal/mol [reported] +* delH0f = -59.410 kcal/mol [reported] +* S0PrTr = 63.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Octylbenzene(aq) C6H5C8H17 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1990 +* mol.wt. = 190.329 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 14.0000 C 22.0000 H +**** + 4 species in aqueous dissociation reaction: + -3.0000 n-Octylbenzene(aq) -6.0000 O2(g) + 7.0000 Benzene(aq) 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 474.5819 432.7103 384.6841 340.9625 + 298.1053 264.4387 237.2553 214.7098 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 44.690 kcal/mol [reported] +* delH0f = -36.760 kcal/mol [reported] +* S0PrTr = 89.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Pentane(aq) C5H12 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 09-mar-1990 +* mol.wt. = 72.150 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 5.0000 C 12.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 n-Pentane(aq) -1.5000 H2O + 0.7500 O2(g) 2.5000 Ethane(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -59.1334 -53.6462 -47.2393 -41.2927 + -35.3380 -30.5517 -26.5999 -23.2488 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 2.130 kcal/mol [reported] +* delH0f = -41.560 kcal/mol [reported] +* S0PrTr = 47.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Pentylbenzene(aq) C6H5C5H11 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 05-apr-1990 +* mol.wt. = 148.248 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 11.0000 C 16.0000 H +**** + 4 species in aqueous dissociation reaction: + -3.0000 n-Pentylbenzene(aq) -3.7500 O2(g) + 5.5000 Benzene(aq) 7.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 292.4988 266.6589 237.0344 210.0803 + 183.6761 162.9489 146.2239 132.3589 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 38.210 kcal/mol [reported] +* delH0f = -19.750 kcal/mol [reported] +* S0PrTr = 69.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +n-Propylbenzene(aq) C6H5C3H7 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 03-nov-1993 +* mol.wt. = 120.194 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 2 element(s): + 9.0000 C 12.0000 H +**** + 4 species in aqueous dissociation reaction: + -1.0000 n-Propylbenzene(aq) -0.7500 O2(g) + 1.5000 Benzene(aq) 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 57.2607 52.1912 46.3841 41.1058 + 35.9413 31.8923 28.6290 25.9262 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sho/hel ] +* delG0f = 34.170 kcal/mol [reported] +* delH0f = -8.630 kcal/mol [reported] +* S0PrTr = 56.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +o-Phthalic_acid(aq) + sp.type = aqueous +* EQ3/6 = com, alt + revised = 21-dec-1993 +* mol.wt. = 166.133 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 6.0000 H 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 o-Phthalic_acid(aq) 1.0000 o-Phthalate + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.3580 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logK data used] +* reference reaction: +* 1.0000 o-Phthalic_acid(aq) -1.0000 H(o-Phthalate)- +* -1.0000 H+ +* ref-state data: +* logK = 2.950 [source: 89mar/smi ] +* delG0f = -139.317 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +o-Toluate C8H7O2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 135.142 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 C 7.0000 H 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 o-Toluate -4.0000 H2O + -1.0000 H+ -1.0000 O2(g) + 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 81.8834 75.3891 67.9198 61.1016 + 54.4144 49.1907 45.0590 41.8445 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -49.440 kcal/mol [reported] +* delH0f = -94.070 kcal/mol [reported] +* S0PrTr = 35.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +o-Toluic_acid(aq) C8H8O2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 136.150 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 8.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 o-Toluic_acid(aq) -4.0000 H2O + -1.0000 O2(g) 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 78.0425 71.4822 63.8654 56.8531 + 49.9047 44.3936 39.9222 36.2469 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -54.770 kcal/mol [reported] +* delH0f = -92.640 kcal/mol [reported] +* S0PrTr = 57.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +p-Toluate C8H7O2- + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 135.142 g/mol +* DHazero = 4.0 + charge = -1.0 +**** + 3 element(s): + 8.0000 C 7.0000 H 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 p-Toluate -4.0000 H2O + -1.0000 H+ -1.0000 O2(g) + 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 79.5342 73.1608 65.8804 59.2913 + 52.8952 47.9582 44.1030 41.1514 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -52.480 kcal/mol [reported] +* delH0f = -96.160 kcal/mol [reported] +* S0PrTr = 38.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +p-Toluic_acid(aq) C8H8O2 + sp.type = aqueous +* EQ3/6 = com, alt, sup + revised = 07-mar-1996 +* mol.wt. = 136.150 g/mol +* DHazero = 3.0 + charge = 0.0 +**** + 3 element(s): + 8.0000 C 8.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 p-Toluic_acid(aq) -4.0000 H2O + -1.0000 O2(g) 4.0000 Acetic_acid(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 75.1277 68.7921 61.4667 54.7549 + 48.1405 42.9259 38.7208 35.2873 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95sho ] +* delG0f = -58.440 kcal/mol [reported] +* delH0f = -96.190 kcal/mol [reported] +* S0PrTr = 58.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +solids ++-------------------------------------------------------------------- +(UO2)2As2O7 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 801.894 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 As 11.0000 O 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 (UO2)2As2O7 -2.0000 H+ + -1.0000 H2O 2.0000 H2AsO4- + 2.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.9648 7.7066 4.9395 2.2078 + -0.7388 -3.3045 -5.6310 -7.8893 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -3130.254 kj/mol [reported] +* delG0f = -3130.254 kj/mol [calculated] +* delH0f = -3426.000 kj/mol [reported] +* S0PrTr = 307.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.27300000E+03 ++-------------------------------------------------------------------- +(UO2)2Cl3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 646.413 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Cl 4.0000 O 2.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)2Cl3 1.0000 UO2+ + 1.0000 UO2++ 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.8817 12.7339 9.9991 7.2315 + 4.1731 1.4212 -1.1785 -3.8639 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -2234.755 kj/mol [reported] +* delG0f = -2234.756 kj/mol [calculated] +* delH0f = -2404.500 kj/mol [reported] +* S0PrTr = 276.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.22593600E+03 +* T**1 = 0.35564000E-01 +* T**-2 = -0.29288000E+07 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +(UO2)2P2O7 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 713.999 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 11.0000 O 2.0000 P 2.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)2P2O7 -1.0000 H2O + 2.0000 HPO4-- 2.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.1948 -14.6827 -16.8235 -19.2371 + -22.1904 -25.1108 -28.1201 -31.4773 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -3930.002 kj/mol [reported] +* delG0f = -3930.003 kj/mol [calculated] +* delH0f = -4232.600 kj/mol [reported] +* S0PrTr = 296.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.25066900E+03 +* T**1 = 0.15429900E+00 +* T**-2 = -0.34003000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +(UO2)3(AsO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 1087.921 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 As 14.0000 O 3.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)3(AsO4)2 -4.0000 H+ + 2.0000 H2AsO4- 3.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.2431 9.3177 5.7857 2.3423 + -1.3401 -4.5194 -7.3809 -10.1218 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -4310.789 kj/mol [reported] +* delG0f = -4310.790 kj/mol [calculated] +* delH0f = -4689.400 kj/mol [reported] +* S0PrTr = 387.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.33115100E+03 +* T**1 = 0.21136000E+00 +* T**-2 = -0.26818000E+07 +* Tlimit = 576.85C ++-------------------------------------------------------------------- +(UO2)3(PO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 1000.026 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 14.0000 O 2.0000 P 3.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 (UO2)3(PO4)2 -2.0000 H+ + 2.0000 HPO4-- 3.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.7922 -14.0241 -17.0120 -20.1991 + -23.9257 -27.4614 -30.9788 -34.7687 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -5115.975 kj/mol [reported] +* delG0f = -5115.976 kj/mol [calculated] +* delH0f = -5491.300 kj/mol [reported] +* S0PrTr = 410.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.32637500E+03 +* T**1 = 0.19643800E+00 +* T**-2 = -0.40840000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +(UO2)3(PO4)2:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 1072.087 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 8.0000 H 18.0000 O 2.0000 P + 3.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 (UO2)3(PO4)2:4H2O -2.0000 H+ + 2.0000 HPO4-- 3.0000 UO2++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -26.3434 -27.0349 -27.9030 -28.7417 + -29.6611 -30.5340 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -6138.967 kj/mol [reported] +* delG0f = -6138.967 kj/mol [calculated] +* delH0f = -6739.105 kj/mol [reported] +* S0PrTr = 589.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +(VO)3(PO4)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 28-nov-1984 +* mol.wt. = 390.765 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 11.0000 O 2.0000 P 3.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 (VO)3(PO4)2 -2.0000 H+ + 2.0000 HPO4-- 3.0000 VO++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 48.7864 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -3239.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Acanthite Ag2S + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 247.802 g/mol + V0PrTr = 34.200 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 Ag 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Acanthite -1.0000 H+ + 1.0000 HS- 2.0000 Ag+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -39.6994 -36.0346 -31.8842 -28.1430 + -24.5274 -21.7886 -19.7366 -18.2709 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -9.446 kcal/mol [reported] +* delH0f = -7.550 kcal/mol [reported] +* S0PrTr = 34.300 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.15630000E+02 +* T**1 = 0.86000000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 176.85C +* delH0tr = 0.950 kcal/mol +* T**0 = 0.18190000E+01 +* T**1 = 0.53000000E-01 +* T**-2 = 0.00000000E+00 +* Tlimit = 346.85C +* delH0tr = 0.600 kcal/mol ++-------------------------------------------------------------------- +Afwillite Ca3Si2O4(OH)6 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-mar-1990 +* mol.wt. = 342.447 g/mol + V0PrTr = 129.230 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 3.0000 Ca 6.0000 H 10.0000 O + 2.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Afwillite -6.0000 H+ + 2.0000 SiO2(aq) 3.0000 Ca++ + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 64.9272 60.0452 54.1005 48.5737 + 43.1233 38.8084 35.2408 32.1136 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -1052.950 kcal/mol [reported] +* delG0f = -1052.950 kcal/mol [calculated] +* delH0f = -1143.200 kcal/mol [reported] +* S0PrTr = 74.600 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.81540000E+02 +* T**1 = 0.45100000E-01 +* T**-2 = -0.14670000E+07 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +Silver Ag + sp.type = solid refstate +* EQ3/6 = com, alt, sup, pit + revised = 02-may-1990 +* mol.wt. = 107.868 g/mol + V0PrTr = 10.272 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Ag +**** + 5 species in aqueous dissociation reaction: + -1.0000 Silver -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Ag+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.8718 7.2691 6.5977 6.0114 + 5.4657 5.0605 4.7482 4.4942 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Silver +* ref-state data [source: 78hel/del ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 10.170 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.50900000E+01 +* T**1 = 0.20400000E-02 +* T**-2 = 0.36000000E+05 +* Tlimit = 960.85C ++-------------------------------------------------------------------- +Ag3PO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-apr-1992 +* mol.wt. = 418.576 g/mol + V0PrTr = 65.210 cm**3/mol [source: 73don ] +**** + 3 element(s): + 3.0000 Ag 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ag3PO4 -1.0000 H+ + 1.0000 HPO4-- 3.0000 Ag+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.2282 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Ag3PO4 1.0000 PO4--- +* 3.0000 Ag+ +* ref-state data: +* logK = -17.550 [source: 76smi/mar] +* delG0f = -212.161 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ahlfeldite NiSeO3:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 26-mar-1990 +* mol.wt. = 221.679 g/mol + V0PrTr = 63.160 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 4.0000 H 1.0000 Ni 5.0000 O + 1.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ahlfeldite 1.0000 Ni++ + 1.0000 SeO3-- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.1213 -4.4894 -5.0144 -5.5657 + -6.2112 -6.8762 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -218.800 kcal/mol [reported] +* delG0f = -218.800 kcal/mol [calculated] +* delH0f = -265.100 kcal/mol [reported] +* S0PrTr = 47.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Akermanite Ca2MgSi2O7 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 272.628 g/mol + V0PrTr = 92.810 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 Ca 1.0000 Mg 7.0000 O + 2.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Akermanite -6.0000 H+ + 1.0000 Mg++ 2.0000 Ca++ + 2.0000 SiO2(aq) 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 49.7317 45.3190 39.8584 34.7237 + 29.6079 25.5135 22.0888 19.0508 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -879.362 kcal/mol [reported] +* delH0f = -926.497 kcal/mol [reported] +* S0PrTr = 50.030 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.60090000E+02 +* T**1 = 0.11400000E-01 +* T**-2 = -0.11400000E+07 +* Tlimit = 1426.85C ++-------------------------------------------------------------------- +Aluminum Al + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 02-may-1990 +* mol.wt. = 26.982 g/mol + V0PrTr = 9.999 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Al +**** + 5 species in aqueous dissociation reaction: + -1.0000 Aluminum -3.0000 H+ + -0.7500 O2(g) 1.0000 Al+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 163.2392 147.7555 129.9364 113.6322 + 97.5292 84.7431 74.2842 65.5052 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Aluminum +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 28.300 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.27237000E+02 +* T**1 = -0.65674000E-02 +* T**-2 = -0.19916000E+06 +* T**2 = 0.14310000E-04 +* Tlimit = 660.10C ++-------------------------------------------------------------------- +Al2(SO4)3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-may-1990 +* mol.wt. = 342.154 g/mol + V0PrTr = 126.250 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 Al 12.0000 O 3.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Al2(SO4)3 2.0000 Al+++ + 3.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 24.5716 19.0535 11.9403 4.6906 + -3.3995 -10.8403 -18.0824 -25.7138 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -3099.852 kj/mol [reported] +* delG0f = -3099.852 kj/mol [calculated] +* delH0f = -3440.840 kj/mol [reported] +* S0PrTr = 239.320 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.28769000E+03 +* T**1 = 0.15871000E+00 +* Tlimit = 576.85C ++-------------------------------------------------------------------- +Al2(SO4)3:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-may-1990 +* mol.wt. = 450.246 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Al 12.0000 H 18.0000 O + 3.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Al2(SO4)3:6H2O 2.0000 Al+++ + 3.0000 SO4-- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7673 1.6849 -2.4698 -6.8293 + -11.8331 -16.6066 -21.4728 -26.9273 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -4622.080 kj/mol [reported] +* delG0f = -4622.080 kj/mol [calculated] +* delH0f = -5311.710 kj/mol [reported] +* S0PrTr = 469.000 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.49290000E+03 ++-------------------------------------------------------------------- +AlF3 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 01-jul-1993 +* mol.wt. = 83.977 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Al 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AlF3 1.0000 Al+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -16.7916 -17.2089 -17.9931 -19.0081 + -20.3851 -21.9072 -23.6511 -25.8001 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = -1431.096 kj/mol [reported] +* delG0f = -1431.096 kj/mol [calculated] +* delH0f = -1510.400 kj/mol [reported] +* S0PrTr = 66.500 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.14615000E+03 +* T**1 = 0.15039000E+00 +* T**-.5 = 0.41536000E+04 +* T**-2 = -0.56988000E+07 +* Tlimit = 454.85C ++-------------------------------------------------------------------- +Alabandite MnS + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 18-feb-1983 +* mol.wt. = 87.004 g/mol + V0PrTr = 21.460 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Mn 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Alabandite -1.0000 H+ + 1.0000 HS- 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0596 -0.3944 -0.8684 -1.3866 + -2.0141 -2.6552 -3.3630 -4.2291 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -52.178 kcal/mol [reported] +* delH0f = -51.000 kcal/mol [reported] +* S0PrTr = 19.200 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11400000E+02 +* T**1 = 0.18000000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 1529.85C ++-------------------------------------------------------------------- +Alamosite PbSiO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 283.284 g/mol + V0PrTr = 43.650 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 3.0000 O 1.0000 Pb 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Alamosite -2.0000 H+ + 1.0000 H2O 1.0000 Pb++ + 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.8439 5.6733 5.3128 4.9542 + 4.6367 4.4319 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1062.100 kj/mol [reported] +* delG0f = -1062.100 kj/mol [calculated] +* delH0f = -1145.700 kj/mol [reported] +* S0PrTr = 109.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Albite NaAlSi3O8 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 262.223 g/mol + V0PrTr = 100.250 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Al 1.0000 Na 8.0000 O + 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Albite -4.0000 H+ + 1.0000 Al+++ 1.0000 Na+ + 2.0000 H2O 3.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2730 2.7645 1.5678 0.2236 + -1.2042 -2.3888 -3.4304 -4.4408 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -886.308 kcal/mol [reported] +* delH0f = -939.680 kcal/mol [reported] +* S0PrTr = 49.510 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.61700000E+02 +* T**1 = 0.13900000E-01 +* T**-2 = -0.15010000E+07 +* Tlimit = 199.85C +* T**0 = 0.81880000E+02 +* T**1 = 0.35540000E-02 +* T**-2 = -0.50154000E+07 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +Albite_high NaAlSi3O8 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 262.223 g/mol + V0PrTr = 100.430 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Al 1.0000 Na 8.0000 O + 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Albite_high -4.0000 H+ + 1.0000 Al+++ 1.0000 Na+ + 2.0000 H2O 3.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7681 4.0832 2.6839 1.1547 + -0.4552 -1.7834 -2.9406 -4.0431 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -884.509 kcal/mol [reported] +* delH0f = -937.050 kcal/mol [reported] +* S0PrTr = 52.300 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.61700000E+02 +* T**1 = 0.13900000E-01 +* T**-2 = -0.15010000E+07 +* Tlimit = 349.85C ++-------------------------------------------------------------------- +Albite_low NaAlSi3O8 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 262.223 g/mol + V0PrTr = 100.070 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Al 1.0000 Na 8.0000 O + 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Albite_low -4.0000 H+ + 1.0000 Al+++ 1.0000 Na+ + 2.0000 H2O 3.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2730 2.7645 1.5678 0.2236 + -1.2042 -2.3889 -3.4301 -4.4368 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -886.308 kcal/mol [reported] +* delH0f = -939.680 kcal/mol [reported] +* S0PrTr = 49.510 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.61700000E+02 +* T**1 = 0.13900000E-01 +* T**-2 = -0.15010000E+07 +* Tlimit = 1126.85C ++-------------------------------------------------------------------- +Alstonite BaCa(CO3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 30-jan-1984 +* mol.wt. = 297.423 g/mol + V0PrTr = 80.600 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 Ba 2.0000 C 1.0000 Ca + 6.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Alstonite -2.0000 H+ + 1.0000 Ba++ 1.0000 Ca++ + 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.5843 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2272.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Alum-K KAl(SO4)2:12H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-may-1990 +* mol.wt. = 474.390 g/mol + V0PrTr = 269.990 cm**3/mol [source: 89wea/lid] +**** + 5 element(s): + 1.0000 Al 24.0000 H 1.0000 K + 20.0000 O 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Alum-K 1.0000 Al+++ + 1.0000 K+ 2.0000 SO4-- + 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.2052 -4.8818 -4.7449 -4.8848 + -5.4993 -6.6602 -8.4809 -11.2122 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 73bar/kna ] +* delG0f = N/A +* delG0f = -1226.825 kcal/mol [calculated] +* delH0f = -1447.000 kcal/mol [reported] +* S0PrTr = 164.200 cal/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = -0.15320000E+03 +* T**1 = 0.10364000E+01 +* Tlimit = 90.85C ++-------------------------------------------------------------------- +Alunite KAl3(OH)6(SO4)2 + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 20-jul-1995 +* mol.wt. = 414.214 g/mol + V0PrTr = 293.600 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 3.0000 Al 6.0000 H 1.0000 K + 14.0000 O 2.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 Alunite -6.0000 H+ + 1.0000 K+ 2.0000 SO4-- + 3.0000 Al+++ 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.1570 -0.3479 -4.8525 -9.4290 + -14.5745 -19.4165 -24.2919 -29.6160 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1113.600 kcal/mol [reported] +* delH0f = -1235.600 kcal/mol [reported] +* S0PrTr = 78.400 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.15345000E+03 +* T**1 = 0.00000000E+00 +* T**-2 = -0.54950000E+07 +* Tlimit = 376.85C ++-------------------------------------------------------------------- +Americium Am + sp.type = solid refstate +* EQ3/6 = com, alt, nea + revised = 11-may-1995 +* mol.wt. = 243.000 g/mol + V0PrTr = 17.710 cm**3/mol [source: 73don ] +**** + 1 element(s): + 1.0000 Am +**** + 5 species in aqueous dissociation reaction: + -1.0000 Americium -3.0000 H+ + -0.7500 O2(g) 1.0000 Am+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 183.9874 167.2163 147.9845 130.4297 + 113.1437 99.5088 88.4636 79.3255 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Americium +* ref-state data [source: 95sil/bid ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 55.400 j/(mol*K) [reported] +* Cp coefficients [source: 95sil/bid units: jou] +* T**0 = 0.21186800E+02 +* T**1 = 0.11199000E-01 +* T**-2 = 0.60850000E+05 +* T**2 = 0.32462000E-05 +* Tlimit = 768.85C ++-------------------------------------------------------------------- +Am(OH)3 + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 294.022 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Am 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Am(OH)3 -3.0000 H+ + 1.0000 Am+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.2218 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -1223.356 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Am(OH)3(am) + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 294.022 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Am 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Am(OH)3(am) -3.0000 H+ + 1.0000 Am+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.0217 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -1213.082 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Am2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 666.028 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Am 3.0000 C 9.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Am2(CO3)3 -3.0000 H+ + 2.0000 Am+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.3699 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -2971.743 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Am2C3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 31-jul-1995 +* mol.wt. = 522.033 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Am 3.0000 C +**** + 5 species in aqueous dissociation reaction: + -1.0000 Am2C3 -4.5000 O2(g) + -3.0000 H+ 2.0000 Am+++ + 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 541.3863 490.9170 432.8115 379.5568 + 326.8770 285.0537 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 95sil/bid ] +* delG0f = -156.063 kj/mol [reported] +* delG0f = -156.063 kj/mol [calculated] +* delH0f = -151.000 kj/mol [reported] +* S0PrTr = 145.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Am2O3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 11-may-1995 +* mol.wt. = 533.998 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Am 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Am2O3 -6.0000 H+ + 2.0000 Am+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 58.2356 51.7905 44.4321 37.7104 + 31.0773 25.8585 21.6505 18.2158 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 95sil/bid ] +* delG0f = -1613.320 kj/mol [reported] +* delG0f = -1613.320 kj/mol [calculated] +* delH0f = -1690.400 kj/mol [reported] +* S0PrTr = 160.000 j/(mol*K) [reported] +* Cp coefficients [source: 95sil/bid units: jou] +* T**0 = 0.11393000E+03 +* T**1 = 0.59370000E-01 +* T**-2 = -0.10710000E+07 +* T**2 = -0.23010000E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +AmBr3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 482.712 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Am 3.0000 Br +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmBr3 1.0000 Am+++ + 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 24.4382 21.7826 18.5143 15.2957 + 11.8368 8.8063 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 95sil/bid ] +* delG0f = -786.531 kj/mol [reported] +* delG0f = -786.531 kj/mol [calculated] +* delH0f = -810.000 kj/mol [reported] +* S0PrTr = 205.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +AmCl3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 349.358 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Am 3.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmCl3 1.0000 Am+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.5137 14.3513 11.6561 8.9584 + 6.0030 3.3574 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 95sil/bid ] +* delG0f = -910.650 kj/mol [reported] +* delG0f = -910.650 kj/mol [calculated] +* delH0f = -977.800 kj/mol [reported] +* S0PrTr = 164.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +AmF3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 12-may-1995 +* mol.wt. = 299.995 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Am 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmF3 1.0000 Am+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.6426 -13.1190 -13.8635 -14.7517 + -15.8936 -17.0891 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 95sil/bid ] +* delG0f = -1518.833 kj/mol [reported] +* delG0f = -1518.833 kj/mol [calculated] +* delH0f = -1588.000 kj/mol [reported] +* S0PrTr = 127.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +AmF4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 318.994 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Am 4.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmF4 1.0000 Am++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -24.6429 -25.1354 -25.9596 -26.9771 + -28.3191 -29.7642 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 95sil/bid ] +* delG0f = -1616.833 kj/mol [reported] +* delG0f = -1616.833 kj/mol [calculated] +* delH0f = -1710.000 kj/mol [reported] +* S0PrTr = 148.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +AmH2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 245.016 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Am 2.0000 H +**** + 5 species in aqueous dissociation reaction: + -1.0000 AmH2 -2.0000 H+ + -1.0000 O2(g) 1.0000 Am++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 137.5465 125.5224 111.6897 99.0069 + 86.4641 76.5370 68.5018 61.8975 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 95sil/bid ] +* delG0f = -134.661 kj/mol [reported] +* delG0f = -134.661 kj/mol [calculated] +* delH0f = -175.800 kj/mol [reported] +* S0PrTr = 48.100 j/(mol*K) [reported] +* Cp coefficients [source: 95sil/bid units: ] +* T**0 = 0.24800000E+02 +* T**1 = 0.45000000E-01 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +AmI3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 623.713 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Am 3.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmI3 1.0000 Am+++ + 3.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 27.4609 24.7301 21.3906 18.1094 + 14.5851 11.4993 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 95sil/bid ] +* delG0f = -613.309 kj/mol [reported] +* delG0f = -613.309 kj/mol [calculated] +* delH0f = -612.000 kj/mol [reported] +* S0PrTr = 234.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +AmO2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 274.999 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Am 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 AmO2 -4.0000 H+ + 1.0000 Am++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.6710 -9.4203 -10.2409 -10.9726 + -11.6664 -12.1679 -12.5245 -12.7421 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 95sil/bid ] +* delG0f = -874.492 kj/mol [reported] +* delG0f = -874.492 kj/mol [calculated] +* delH0f = -932.200 kj/mol [reported] +* S0PrTr = 67.000 j/(mol*K) [reported] +* Cp coefficients [source: 95sil/bid units: jou] +* T**0 = 0.84739000E+02 +* T**1 = 0.10720000E-01 +* T**-2 = -0.19258000E+07 +* T**2 = -0.81590000E-06 +* Tlimit = 1726.85C ++-------------------------------------------------------------------- +AmOBr + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 338.903 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Am 1.0000 Br 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 AmOBr -2.0000 H+ + 1.0000 Am+++ 1.0000 Br- + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.8512 13.7637 11.3296 9.0534 + 6.7488 4.8755 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 95sil/bid ] +* delG0f = -861.372 kj/mol [reported] +* delG0f = -861.372 kj/mol [calculated] +* delH0f = -893.000 kj/mol [reported] +* S0PrTr = 128.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +AmOCl + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 294.452 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Am 1.0000 Cl 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 AmOCl -2.0000 H+ + 1.0000 Am+++ 1.0000 Cl- + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.2176 11.3229 9.0737 6.9202 + 4.6784 2.8010 1.1679 -0.3293 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 95sil/bid ] +* delG0f = -902.538 kj/mol [reported] +* delG0f = -902.538 kj/mol [calculated] +* delH0f = -949.800 kj/mol [reported] +* S0PrTr = 111.000 j/(mol*K) [reported] +* Cp coefficients [source: 95sil/bid units: jou] +* T**0 = 0.61284000E+02 +* T**1 = 0.45893300E-01 +* T**-2 = -0.26938000E+06 +* T**2 = -0.17306500E-04 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +AmOHCO3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 320.017 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Am 1.0000 C 1.0000 H + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 AmOHCO3 -2.0000 H+ + 1.0000 Am+++ 1.0000 H2O + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.1519 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 95sil/bid ] +* delG0f = -1404.828 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +AmPO4(am) AmPO4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 337.971 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Am 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 AmPO4(am) -1.0000 H+ + 1.0000 Am+++ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.4682 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* 1.0000 AmPO4(am) -1.0000 Am+++ +* -1.0000 PO4--- +* ref-state data: +* logK = 24.790 [source: 95sil/bid] +* delG0f = -420.412 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Amesite-14A Mg4Al4Si2O10(OH)8 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-oct-1990 +* mol.wt. = 557.370 g/mol + V0PrTr = 205.400 cm**3/mol [source: 78hel/del] +**** + 5 element(s): + 4.0000 Al 8.0000 H 4.0000 Mg + 18.0000 O 2.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Amesite-14A -20.0000 H+ + 2.0000 SiO2(aq) 4.0000 Al+++ + 4.0000 Mg++ 14.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 87.9920 75.4571 60.6239 46.9345 + 33.3083 22.2462 12.7518 4.1147 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1989.258 kcal/mol [reported] +* delG0f = -1989.258 kcal/mol [calculated] +* delH0f = -2145.572 kcal/mol [reported] +* S0PrTr = 108.900 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del units: cal] +* T**0 = 0.17259000E+03 +* T**1 = 0.34980000E-01 +* T**-2 = -0.41670000E+07 +* Tlimit = 574.85C ++-------------------------------------------------------------------- +Analcime Na.96Al.96Si2.04O6:H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 26-jan-1990 +* mol.wt. = 219.279 g/mol + V0PrTr = 96.800 cm**3/mol [source: 90db2 ] +**** + 5 element(s): + 0.9600 Al 2.0000 H 0.9600 Na + 7.0000 O 2.0400 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Analcime -3.8400 H+ + 0.9600 Al+++ 0.9600 Na+ + 2.0400 SiO2(aq) 2.9200 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.1401 6.1396 4.5837 3.0105 + 1.4083 0.1079 -1.0151 -2.0729 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82joh/flo ] +* delG0f = -3077.200 kj/mol [reported] +* delG0f = -3077.200 kj/mol [calculated] +* delH0f = -3296.900 kj/mol [reported] +* S0PrTr = 226.750 j/(mol*K) [reported] +* Cp coefficients [source: 82joh/flo units: jou] +* T**0 = 0.23763030E+03 +* T**1 = -0.47428400E+00 +* T**2 = 0.16656600E-02 +* T**3 = -0.12360200E-05 +* Tlimit = 351.85C ++-------------------------------------------------------------------- +Analcime-dehy Na.96Al.96Si2.04O6 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 26-jan-1990 +* mol.wt. = 201.263 g/mol + V0PrTr = 89.100 cm**3/mol [source: 78hel/del] +**** + 4 element(s): + 0.9600 Al 0.9600 Na 6.0000 O + 2.0400 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Analcime-dehy -3.8400 H+ + 0.9600 Al+++ 0.9600 Na+ + 1.9200 H2O 2.0400 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.1507 12.5023 10.1874 7.9019 + 5.5756 3.6843 2.0687 0.5935 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82joh/flo ] +* delG0f = -2803.700 kj/mol [reported] +* delG0f = -2803.700 kj/mol [calculated] +* delH0f = -2970.200 kj/mol [reported] +* S0PrTr = 171.710 j/(mol*K) [reported] +* Cp coefficients [source: 82joh/flo units: jou] +* T**0 = 0.11079900E+03 +* T**1 = 0.27172000E+00 +* T**-2 = -0.15829800E+07 +* T**2 = -0.11715300E-03 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Anatase TiO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 79.879 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 O 1.0000 Ti +**** + 3 species in aqueous dissociation reaction: + -1.0000 Anatase -2.0000 H2O + 1.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.5586 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -884.500 kj/mol [reported] +* delG0f = -884.500 kj/mol [calculated] +* delH0f = -939.700 kj/mol [reported] +* S0PrTr = 49.920 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Andalusite Al2SiO5 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 27-jan-1988 +* mol.wt. = 162.046 g/mol + V0PrTr = 51.530 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 2.0000 Al 5.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Andalusite -6.0000 H+ + 1.0000 SiO2(aq) 2.0000 Al+++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.5778 15.9445 11.5028 7.3013 + 3.0238 -0.5246 -3.6252 -6.4779 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -580.587 kcal/mol [reported] +* delH0f = -615.866 kcal/mol [reported] +* S0PrTr = 22.200 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.41310833E+02 +* T**1 = 0.62925561E-02 +* T**-2 = -0.12392063E+07 +* Tlimit = 769.85C ++-------------------------------------------------------------------- +Andradite Ca3Fe2(SiO4)3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 06-jul-1994 +* mol.wt. = 508.177 g/mol + V0PrTr = 131.850 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 3.0000 Ca 2.0000 Fe 12.0000 O + 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Andradite -12.0000 H+ + 2.0000 Fe+++ 3.0000 Ca++ + 3.0000 SiO2(aq) 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 37.8063 33.3352 27.5160 21.8831 + 16.1075 11.2987 7.0542 3.0309 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1296.819 kcal/mol [reported] +* delH0f = -1380.345 kcal/mol [reported] +* S0PrTr = 70.130 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11353200E+03 +* T**1 = 0.15636000E-01 +* T**-2 = -0.30889000E+07 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +Anglesite PbSO4 + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 06-jul-1993 +* mol.wt. = 303.264 g/mol + V0PrTr = 47.950 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 4.0000 O 1.0000 Pb 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Anglesite 1.0000 Pb++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.1362 -7.8527 -7.7617 -7.8973 + -8.3016 -8.9220 -9.7807 -11.0003 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -194.353 kcal/mol [reported] +* delH0f = -219.870 kcal/mol [reported] +* S0PrTr = 35.510 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10960000E+02 +* T**1 = 0.31000000E-01 +* T**-2 = 0.42000000E+06 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +Anhydrite CaSO4 + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 01-feb-1994 +* mol.wt. = 136.142 g/mol + V0PrTr = 45.940 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 Ca 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Anhydrite 1.0000 Ca++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.1043 -4.3064 -4.7587 -5.3851 + -6.2741 -7.2829 -8.4644 -9.9598 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -315.925 kcal/mol [reported] +* delH0f = -342.760 kcal/mol [reported] +* S0PrTr = 25.500 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.16780000E+02 +* T**1 = 0.23600000E-01 +* T**-2 = 0.00000000E+00 +* Tlimit = 1179.85C ++-------------------------------------------------------------------- +Annite KFe3AlSi3O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 15-jun-1984 +* mol.wt. = 511.886 g/mol + V0PrTr = 154.320 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 6 element(s): + 1.0000 Al 3.0000 Fe 2.0000 H + 1.0000 K 12.0000 O 3.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Annite -10.0000 H+ + 1.0000 Al+++ 1.0000 K+ + 3.0000 Fe++ 3.0000 SiO2(aq) + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 33.3018 29.4693 24.4456 19.6118 + 14.7256 10.7356 7.2830 4.0648 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1147.156 kcal/mol [reported] +* delH0f = -1232.195 kcal/mol [reported] +* S0PrTr = 95.200 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10643000E+03 +* T**1 = 0.29770000E-01 +* T**-2 = -0.19310000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Anorthite CaAl2(SiO4)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 278.207 g/mol + V0PrTr = 100.790 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 Al 1.0000 Ca 8.0000 O + 2.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Anorthite -8.0000 H+ + 1.0000 Ca++ 2.0000 Al+++ + 2.0000 SiO2(aq) 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 31.1921 26.5780 20.8090 15.3121 + 9.7228 5.1155 1.1209 -2.5408 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -954.078 kcal/mol [reported] +* delH0f = -1007.552 kcal/mol [reported] +* S0PrTr = 49.100 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.63311000E+02 +* T**1 = 0.14794000E-01 +* T**-2 = -0.15440000E+07 +* Tlimit = 1426.85C ++-------------------------------------------------------------------- +Antarcticite CaCl2:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 219.075 g/mol + V0PrTr = 128.120 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Ca 2.0000 Cl 12.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Antarcticite 1.0000 Ca++ + 2.0000 Cl- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.0933 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -529.420 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Anthophyllite Mg7Si8O22(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 780.820 g/mol + V0PrTr = 264.400 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 H 7.0000 Mg 24.0000 O + 8.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Anthophyllite -14.0000 H+ + 7.0000 Mg++ 8.0000 H2O + 8.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 73.7182 66.7965 57.3207 48.1440 + 38.9960 31.7377 25.6825 20.2305 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -2715.430 kcal/mol [reported] +* delH0f = -2888.749 kcal/mol [reported] +* S0PrTr = 128.600 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.18068200E+03 +* T**1 = 0.60574000E-01 +* T**-2 = -0.38462000E+07 +* Tlimit = 629.85C ++-------------------------------------------------------------------- +Antigorite Mg48Si24O85(OH)62 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 29-mar-1990 +* mol.wt. = 4535.951 g/mol + V0PrTr = 1749.130 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 62.0000 H 48.0000 Mg 147.0000 O + 34.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Antigorite -96.0000 H+ + 34.0000 SiO2(aq) 48.0000 Mg++ + 79.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 527.8152 477.1943 413.2746 353.5960 + 295.2109 249.3219 211.1611 176.8601 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -15808.020 kcal/mol [reported] +* delH0f = -17070.891 kcal/mol [reported] +* S0PrTr = 861.360 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.12284500E+04 +* T**1 = 0.51376000E+00 +* T**-2 = -0.28668000E+08 +* Tlimit = 574.85C ++-------------------------------------------------------------------- +Antlerite Cu3(SO4)(OH)4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 354.731 g/mol + V0PrTr = 90.960 cm**3/mol [source: 71hurl ] +**** + 4 element(s): + 3.0000 Cu 4.0000 H 8.0000 O + 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Antlerite -4.0000 H+ + 1.0000 SO4-- 3.0000 Cu++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.7302 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1446.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Aphthitalite NaK3(SO4)2 + sp.type = solid idealized +* EQ3/6 = com, alt, pit, hmw + revised = 11-sep-1990 +* mol.wt. = 332.412 g/mol + V0PrTr = 246.230 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 3.0000 K 1.0000 Na 8.0000 O + 2.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Aphthitalite 1.0000 Na+ + 2.0000 SO4-- 3.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.8878 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* alternate name = Glaserite +* ref-state data [source: 84har/mol ] +* delG0f = -626.285 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Aragonite CaCO3 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 02-aug-1989 +* mol.wt. = 100.087 g/mol + V0PrTr = 34.150 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 C 1.0000 Ca 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Aragonite -1.0000 H+ + 1.0000 Ca++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3715 1.9931 1.4762 0.9179 + 0.2467 -0.4315 -1.1673 -2.0495 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel ] +* delG0f = -269.683 kcal/mol [reported] +* delH0f = -288.531 kcal/mol [reported] +* S0PrTr = 21.560 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.20130000E+02 +* T**1 = 0.10240000E-01 +* T**-2 = -0.33400000E+06 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Arcanite K2SO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-may-1990 +* mol.wt. = 174.260 g/mol + V0PrTr = 65.500 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 2.0000 K 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Arcanite 1.0000 SO4-- + 2.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.2728 -1.8008 -1.4693 -1.3647 + -1.5084 -1.8958 -2.5328 -3.5264 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -1319.662 kj/mol [reported] +* delG0f = -1319.662 kj/mol [calculated] +* delH0f = -1437.700 kj/mol [reported] +* S0PrTr = 175.560 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.12037000E+03 +* T**1 = 0.99579000E-01 +* T**-2 = -0.17824000E+07 +* Tlimit = 582.85C ++-------------------------------------------------------------------- +Arsenolite As2O3 + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 197.841 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 As 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Arsenolite -3.0000 H2O + 2.0000 H+ 2.0000 H2AsO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -21.2468 -19.8365 -18.3546 -17.1492 + -16.1327 -15.5084 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79rob/hem ] +* delG0f = -575.964 kj/mol [reported] +* delG0f = -575.964 kj/mol [calculated] +* delH0f = -656.970 kj/mol [reported] +* S0PrTr = 107.410 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Arsenopyrite FeAsS + sp.type = solid +* EQ3/6 = com, alt + revised = 25-apr-1990 +* mol.wt. = 162.835 g/mol + V0PrTr = 26.420 cm**3/mol [source: 67rob/bet] +**** + 3 element(s): + 1.0000 As 1.0000 Fe 1.0000 S +**** + 7 species in aqueous dissociation reaction: + -1.0000 Arsenopyrite -1.5000 H2O + -0.5000 H+ 0.5000 AsH3(aq) + 0.5000 H2AsO3- 1.0000 Fe++ + 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -14.4453 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -50.000 kj/mol [reported] +* delG0f = -50.000 kj/mol [calculated] +* delH0f = -42.000 kj/mol [reported] +* S0PrTr = 121.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Artinite Mg2CO3(OH)2:3H2O + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-feb-1983 +* mol.wt. = 196.680 g/mol + V0PrTr = 96.900 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 C 8.0000 H 2.0000 Mg + 8.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Artinite -3.0000 H+ + 1.0000 HCO3- 2.0000 Mg++ + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.7371 19.6560 17.2642 15.1017 + 12.9693 11.2206 9.6546 8.0823 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -613.915 kcal/mol [reported] +* delH0f = -698.043 kcal/mol [reported] +* S0PrTr = 55.670 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.70870000E+02 +* T**1 = 0.27660000E-01 +* T**-2 = -0.74300000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Arsenic As + sp.type = solid refstate +* EQ3/6 = com, nea + revised = 01-jul-1993 +* mol.wt. = 74.922 g/mol + V0PrTr = 12.963 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 As +**** + 5 species in aqueous dissociation reaction: + -1.0000 Arsenic -1.5000 H2O + -0.7500 O2(g) 1.0000 H+ + 1.0000 H2AsO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 45.0812 40.5341 35.2179 30.2598 + 25.2490 21.1583 17.6969 14.6301 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Arsenic +* ref-state data [source: 92gre/fug ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 35.100 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.20845000E+02 +* T**1 = 0.63265000E-02 +* T**-.5 = 0.52398000E+02 +* T**-2 = -0.98777000E+05 +* Tlimit = 601.85C ++-------------------------------------------------------------------- +As2O5 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 14-jul-1993 +* mol.wt. = 229.840 g/mol + V0PrTr = 53.200 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 As 5.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 As2O5 -3.0000 H2O + 2.0000 H+ 2.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.6692 2.1601 1.3837 0.4579 + -0.7345 -1.9749 -3.3061 -4.8442 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -782.300 kj/mol [reported] +* delG0f = -782.450 kj/mol [calculated] +* delH0f = -924.870 kj/mol [reported] +* S0PrTr = 105.400 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.10150000E+02 +* T**1 = 0.59000000E-01 +* Tlimit = 276.85C ++-------------------------------------------------------------------- +As4O6(cubi) + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 22-mar-1994 +* mol.wt. = 395.683 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 As 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 As4O6(cubi) -6.0000 H2O + 4.0000 H+ 4.0000 H2AsO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -42.6351 -39.7636 -36.8464 -34.5981 + -32.8898 -32.0611 -31.9387 -32.5821 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1152.445 kj/mol [reported] +* delG0f = -1152.445 kj/mol [calculated] +* delH0f = -1313.940 kj/mol [reported] +* S0PrTr = 214.200 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.19130000E+03 ++-------------------------------------------------------------------- +As4O6(mono) + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 22-mar-1994 +* mol.wt. = 395.683 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 As 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 As4O6(mono) -6.0000 H2O + 4.0000 H+ 4.0000 H2AsO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -42.8000 -40.0375 -37.1408 -34.7911 + -32.8414 -31.6973 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1154.008 kj/mol [reported] +* delG0f = -1154.009 kj/mol [calculated] +* delH0f = -1309.600 kj/mol [reported] +* S0PrTr = 234.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Atacamite Cu4Cl2(OH)6 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-apr-1990 +* mol.wt. = 427.133 g/mol + V0PrTr = 56.800 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 2.0000 Cl 4.0000 Cu 6.0000 H + 6.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Atacamite -6.0000 H+ + 2.0000 Cl- 4.0000 Cu++ + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.4204 14.2836 11.9184 9.9085 + 8.0526 6.5741 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 87woo/gar ] +* delG0f = -1341.800 kj/mol [reported] +* delG0f = -1341.800 kj/mol [calculated] +* delH0f = -1657.700 kj/mol [reported] +* S0PrTr = 314.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Gold Au + sp.type = solid refstate +* EQ3/6 = com, alt, sup + revised = 11-jul-1989 +* mol.wt. = 196.967 g/mol + V0PrTr = 10.215 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Au +**** + 5 species in aqueous dissociation reaction: + -1.0000 Gold -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Au+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.7110 -7.8110 -6.7735 -5.8139 + -4.8538 -4.0842 -3.4564 -2.9421 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Gold +* ref-state data [source: 78hel/del ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 11.330 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.56600000E+01 +* T**1 = 0.12400000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 1062.85C ++-------------------------------------------------------------------- +Autunite-H H2(UO2)2(PO4)2 + sp.type = solid idealized +* EQ3/6 = com, alt, pit, nea + revised = 23-feb-1995 +* mol.wt. = 732.014 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 H 12.0000 O 2.0000 P + 2.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 Autunite-H 2.0000 HPO4-- + 2.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -24.9324 -25.3372 -26.0511 -26.9437 + -28.1345 -29.4219 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -4228.000 kj/mol [reported] +* delG0f = -4228.000 kj/mol [calculated] +* delH0f = -4590.300 kj/mol [reported] +* S0PrTr = 329.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Azurite Cu3(CO3)2(OH)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 344.671 g/mol + V0PrTr = 91.010 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 C 3.0000 Cu 2.0000 H + 8.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Azurite -4.0000 H+ + 2.0000 H2O 2.0000 HCO3- + 3.0000 Cu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.0678 9.1607 6.8608 4.6645 + 2.3377 0.2473 -1.8192 -4.1149 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -334.417 kcal/mol [reported] +* delH0f = -390.100 kcal/mol [reported] +* S0PrTr = 66.970 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.36880000E+02 +* T**1 = 0.77440000E-01 +* T**-2 = -0.92000000E+05 +* Tlimit = 506.85C ++-------------------------------------------------------------------- +Boron B + sp.type = solid refstate +* EQ3/6 = com, alt, nea + revised = 25-jan-1994 +* mol.wt. = 10.811 g/mol + V0PrTr = 4.386 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 B +**** + 4 species in aqueous dissociation reaction: + -1.0000 Boron -1.5000 H2O + -0.7500 O2(g) 1.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 117.7212 107.3917 95.4772 84.5384 + 73.7040 65.0999 58.0968 52.2934 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Boron +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 5.900 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.66520000E+02 +* T**1 = -0.17059000E-01 +* T**-.5 = -0.93527000E+03 +* T**-2 = 0.28390000E+06 +* T**2 = 0.49067000E-05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +B2O3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 69.620 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 B 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 B2O3 -3.0000 H2O + 2.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.7953 5.5464 5.1576 4.6867 + 4.1097 3.5738 3.1176 2.7922 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = -1194.324 kj/mol [reported] +* delG0f = -1194.324 kj/mol [calculated] +* delH0f = -1273.500 kj/mol [reported] +* S0PrTr = 53.970 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.27845000E+03 +* T**1 = -0.10123000E-01 +* T**-.5 = -0.45398000E+04 +* T**-2 = 0.44598000E+07 +* Tlimit = 449.85C ++-------------------------------------------------------------------- +Barium Ba + sp.type = solid refstate +* EQ3/6 = com, nea + revised = 21-may-1990 +* mol.wt. = 137.327 g/mol + V0PrTr = 38.210 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Ba +**** + 5 species in aqueous dissociation reaction: + -1.0000 Barium -2.0000 H+ + -0.5000 O2(g) 1.0000 Ba++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 152.9892 139.7974 124.6377 110.7881 + 97.1462 86.3647 77.6067 70.3159 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Barium +* ref-state data [source: 92gre/fug ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 62.420 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.28090000E+02 ++-------------------------------------------------------------------- +Ba(OH)2:8H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 30-jan-1984 +* mol.wt. = 315.464 g/mol + V0PrTr = 144.710 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Ba 18.0000 H 10.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ba(OH)2:8H2O -2.0000 H+ + 1.0000 Ba++ 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.5276 24.4911 23.6845 23.3951 + 23.6334 24.2774 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2792.800 kj/mol [reported] +* delG0f = -2792.800 kj/mol [calculated] +* delH0f = -3342.200 kj/mol [reported] +* S0PrTr = 427.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba2Si3O8 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 486.906 g/mol + V0PrTr = 122.770 cm**3/mol [source: 73don ] +**** + 3 element(s): + 2.0000 Ba 8.0000 O 3.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ba2Si3O8 -4.0000 H+ + 2.0000 Ba++ 2.0000 H2O + 3.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 24.5298 23.3284 21.3230 19.2275 + 17.0633 15.3216 13.8680 12.5536 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -3963.000 kj/mol [reported] +* delG0f = -3963.000 kj/mol [calculated] +* delH0f = -4184.800 kj/mol [reported] +* S0PrTr = 258.200 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.22460000E+03 ++-------------------------------------------------------------------- +Ba2SiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 366.737 g/mol + V0PrTr = 66.680 cm**3/mol [source: 73don ] +**** + 3 element(s): + 2.0000 Ba 4.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ba2SiO4 -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 Ba++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 48.2772 44.5930 40.1376 35.9660 + 31.7970 28.4503 25.6606 23.2195 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -2174.800 kj/mol [reported] +* delG0f = -2174.800 kj/mol [calculated] +* delH0f = -2287.800 kj/mol [reported] +* S0PrTr = 176.100 j/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.36700000E+02 +* T**1 = 0.10000000E-01 +* T**-2 = -0.66700000E+06 +* Tlimit = 996.85C ++-------------------------------------------------------------------- +Ba2U2O7 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 862.708 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Ba 7.0000 O 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ba2U2O7 -6.0000 H+ + 2.0000 Ba++ 2.0000 UO2+ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 40.4019 36.4635 32.0808 28.2872 + 24.8149 22.3155 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -3547.015 kj/mol [reported] +* delG0f = -3547.016 kj/mol [calculated] +* delH0f = -3740.000 kj/mol [reported] +* S0PrTr = 296.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ba3UO6 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 746.006 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Ba 6.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ba3UO6 -8.0000 H+ + 1.0000 UO2++ 3.0000 Ba++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 103.4526 94.3709 84.0316 74.7045 + 65.6551 58.6180 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -3044.951 kj/mol [reported] +* delG0f = -3044.952 kj/mol [calculated] +* delH0f = -3210.400 kj/mol [reported] +* S0PrTr = 298.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +BaBr2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 297.135 g/mol + V0PrTr = 62.150 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Ba 2.0000 Br +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaBr2 1.0000 Ba++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.9088 5.6226 5.0841 4.3849 + 3.4343 2.3943 1.2126 -0.2512 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -736.800 kj/mol [reported] +* delG0f = -736.800 kj/mol [calculated] +* delH0f = -757.300 kj/mol [reported] +* S0PrTr = 146.000 j/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.15960000E+02 +* T**1 = 0.62200000E-02 +* Tlimit = 853.85C ++-------------------------------------------------------------------- +BaBr2:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 30-jan-1984 +* mol.wt. = 333.166 g/mol + V0PrTr = 93.060 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Ba 2.0000 Br 4.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 BaBr2:2H2O 1.0000 Ba++ + 2.0000 Br- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9906 2.2523 2.4663 2.5964 + 2.6308 2.5191 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1230.400 kj/mol [reported] +* delG0f = -1230.400 kj/mol [calculated] +* delH0f = -1366.100 kj/mol [reported] +* S0PrTr = 226.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +BaCl2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1993 +* mol.wt. = 208.232 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Ba 2.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaCl2 1.0000 Ba++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3963 2.2707 1.9210 1.3902 + 0.6156 -0.2644 -1.2710 -2.5164 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -810.400 kj/mol [reported] +* delG0f = -810.400 kj/mol [calculated] +* delH0f = -858.600 kj/mol [reported] +* S0PrTr = 123.680 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.22200000E+02 +* T**1 = 0.76000000E-03 +* T**-2 = -0.40000000E+06 +* Tlimit = 924.85C ++-------------------------------------------------------------------- +BaCl2:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 244.263 g/mol + V0PrTr = 81.860 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 Ba 2.0000 Cl 4.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 BaCl2:2H2O 1.0000 Ba++ + 2.0000 Cl- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0906 0.2459 0.4618 0.4901 + 0.2980 -0.1072 -0.7465 -1.7394 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1296.320 kj/mol [reported] +* delG0f = -1296.320 kj/mol [calculated] +* delH0f = -1460.130 kj/mol [reported] +* S0PrTr = 202.900 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.16196000E+03 ++-------------------------------------------------------------------- +BaCl2:H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 226.248 g/mol + V0PrTr = 72.080 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 Ba 2.0000 Cl 2.0000 H + 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 BaCl2:H2O 1.0000 Ba++ + 1.0000 H2O 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.7359 0.8606 0.8160 0.5867 + 0.1178 -0.5269 -1.3775 -2.5599 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1055.630 kj/mol [reported] +* delG0f = -1055.630 kj/mol [calculated] +* delH0f = -1160.600 kj/mol [reported] +* S0PrTr = 166.900 j/(mol*K) [reported] +* Cp coefficients [source: 60kel units: cal] +* T**0 = 0.28200000E+02 ++-------------------------------------------------------------------- +BaCrO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-jun-1990 +* mol.wt. = 253.321 g/mol + V0PrTr = 56.320 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Ba 1.0000 Cr 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaCrO4 1.0000 Ba++ + 1.0000 CrO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.4220 -9.9322 -9.5369 -9.3301 + -9.3248 -9.5556 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = -321.520 kcal/mol [reported] +* delG0f = -321.520 kcal/mol [calculated] +* delH0f = -345.300 kcal/mol [reported] +* S0PrTr = 38.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +BaHPO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-feb-1984 +* mol.wt. = 233.306 g/mol + V0PrTr = 56.020 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Ba 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaHPO4 1.0000 Ba++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 BaHPO4 1.0000 Ba++ +* 1.0000 HPO4-- +* ref-state data: +* logK = -7.400 [source: 76smi/mar] +* delG0f = -404.435 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +BaI2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 30-jan-1984 +* mol.wt. = 391.136 g/mol + V0PrTr = 75.950 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Ba 2.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaI2 1.0000 Ba++ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.7293 11.0759 10.1228 9.0427 + 7.7108 6.3645 4.9328 3.2655 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 85cha/dav ] +* delG0f = -601.407 kj/mol [reported] +* delG0f = -601.407 kj/mol [calculated] +* delH0f = -605.425 kj/mol [reported] +* S0PrTr = 165.142 j/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.17000000E+02 +* T**1 = 0.74000000E-02 +* Tlimit = 711.85C ++-------------------------------------------------------------------- +BaMnO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 13-jun-1990 +* mol.wt. = 256.263 g/mol + V0PrTr = 52.840 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Ba 1.0000 Mn 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaMnO4 1.0000 Ba++ + 1.0000 MnO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.0900 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1119.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +BaO + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1993 +* mol.wt. = 153.326 g/mol + V0PrTr = 25.590 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 1.0000 Ba 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 BaO -2.0000 H+ + 1.0000 Ba++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 52.1266 47.8036 42.8260 38.2709 + 33.7709 30.1936 27.2570 24.7659 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -525.100 kj/mol [reported] +* delG0f = -525.100 kj/mol [calculated] +* delH0f = -553.500 kj/mol [reported] +* S0PrTr = 70.420 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.57218000E+02 +* T**1 = 0.53703000E-02 +* T**-.5 = -0.16681000E+03 +* T**-2 = -0.16694000E+06 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +BaS + sp.type = solid +* EQ3/6 = com, alt + revised = 30-jan-1984 +* mol.wt. = 169.393 g/mol + V0PrTr = 39.860 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Ba 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 BaS -1.0000 H+ + 1.0000 Ba++ 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.7042 16.2606 14.4949 12.7768 + 10.9493 9.3508 7.8672 6.3647 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -456.000 kj/mol [reported] +* delG0f = -456.000 kj/mol [calculated] +* delH0f = -460.000 kj/mol [reported] +* S0PrTr = 78.200 j/(mol*K) [reported] +* Cp coefficients [source: 85cha/dav units: jou] +* T**0 = 0.49374001E+02 ++-------------------------------------------------------------------- +BaSeO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 264.285 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Ba 3.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaSeO3 1.0000 Ba++ + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.5506 -6.5615 -6.7597 -7.1124 + -7.6567 -8.3043 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -968.100 kj/mol [reported] +* delG0f = -968.100 kj/mol [calculated] +* delH0f = -1040.600 kj/mol [reported] +* S0PrTr = 167.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +BaSeO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 280.285 g/mol + V0PrTr = 59.010 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Ba 4.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 BaSeO4 1.0000 Ba++ + 1.0000 SeO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.6642 -7.4468 -7.3649 -7.4449 + -7.7223 -8.1759 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1044.700 kj/mol [reported] +* delG0f = -1044.700 kj/mol [calculated] +* delH0f = -1146.400 kj/mol [reported] +* S0PrTr = 176.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +BaSiF6 + sp.type = solid +* EQ3/6 = com, alt + revised = 30-jan-1984 +* mol.wt. = 279.403 g/mol + V0PrTr = 63.110 cm**3/mol [source: 73don ] +**** + 3 element(s): + 1.0000 Ba 6.0000 F 1.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 BaSiF6 -2.0000 H2O + 1.0000 Ba++ 1.0000 SiO2(aq) + 4.0000 H+ 6.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -34.0073 -32.1771 -30.7411 -29.9548 + -29.7858 -30.3379 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2794.000 kj/mol [reported] +* delG0f = -2794.000 kj/mol [calculated] +* delH0f = -2952.200 kj/mol [reported] +* S0PrTr = 163.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +BaU2O7 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 725.381 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Ba 7.0000 O 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 BaU2O7 -6.0000 H+ + 1.0000 Ba++ 2.0000 UO2++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.1428 21.9576 18.4158 15.3073 + 12.3936 10.2433 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -3052.093 kj/mol [reported] +* delG0f = -3052.093 kj/mol [calculated] +* delH0f = -3237.200 kj/mol [reported] +* S0PrTr = 260.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +BaUO4 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 439.353 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Ba 4.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 BaUO4 -4.0000 H+ + 1.0000 Ba++ 1.0000 UO2++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.3543 18.2007 15.7235 13.4557 + 11.2247 9.4777 8.0846 6.9587 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1883.805 kj/mol [reported] +* delG0f = -1883.805 kj/mol [calculated] +* delH0f = -1993.800 kj/mol [reported] +* S0PrTr = 154.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12530000E+03 ++-------------------------------------------------------------------- +BaZrO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 276.549 g/mol + V0PrTr = 45.390 cm**3/mol [source: 78don ] +**** + 3 element(s): + 1.0000 Ba 3.0000 O 1.0000 Zr +**** + 5 species in aqueous dissociation reaction: + -1.0000 BaZrO3 -4.0000 H+ + 1.0000 Ba++ 1.0000 H2O + 1.0000 Zr(OH)2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -102.5621 -94.4716 -85.1628 -76.6468 + -68.2636 -61.6554 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -558.000 kcal/mol [reported] +* delG0f = -558.000 kcal/mol [calculated] +* delH0f = -578.150 kcal/mol [reported] +* S0PrTr = 29.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Baddeleyite ZrO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 123.223 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 O 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 Baddeleyite -2.0000 H+ + 1.0000 Zr(OH)2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.1040 -7.9405 -7.7782 -7.6723 + -7.6090 -7.5719 -7.5230 -7.4276 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -1042.790 kj/mol [reported] +* delG0f = -1042.790 kj/mol [calculated] +* delH0f = -1100.560 kj/mol [reported] +* S0PrTr = 50.380 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.90700000E+02 +* T**-.5 = -0.43877000E+03 +* T**-2 = -0.81334000E+06 +* Tlimit = 1204.85C ++-------------------------------------------------------------------- +Barite BaSO4 + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 01-feb-1983 +* mol.wt. = 233.391 g/mol + V0PrTr = 52.100 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 Ba 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Barite 1.0000 Ba++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.4859 -9.9711 -9.6122 -9.5108 + -9.6963 -10.1581 -10.8987 -12.0273 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -325.563 kcal/mol [reported] +* delH0f = -352.100 kcal/mol [reported] +* S0PrTr = 31.600 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.33800000E+02 +* T**1 = 0.00000000E+00 +* T**-2 = -0.84300000E+06 +* Tlimit = 1148.85C ++-------------------------------------------------------------------- +Barytocalcite BaCa(CO3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 30-jan-1984 +* mol.wt. = 297.423 g/mol + V0PrTr = 81.460 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 Ba 2.0000 C 1.0000 Ca + 6.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Barytocalcite -2.0000 H+ + 1.0000 Ba++ 1.0000 Ca++ + 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.7420 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2271.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Bassanite CaSO4:1/2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 145.149 g/mol + V0PrTr = 52.310 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 Ca 1.0000 H 4.5000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Bassanite 0.5000 H2O + 1.0000 Ca++ 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.4500 -3.6615 -4.1151 -4.7330 + -5.6040 -6.5918 -7.7521 -9.2276 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1436.740 kj/mol [reported] +* delG0f = -1436.740 kj/mol [calculated] +* delH0f = -1576.740 kj/mol [reported] +* S0PrTr = 130.500 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.16950000E+02 +* T**1 = 0.39000000E-01 +* Tlimit = 176.85C ++-------------------------------------------------------------------- +Bassetite Fe(UO2)2(PO4)2 + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 01-aug-1980 +* mol.wt. = 785.845 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Fe 12.0000 O 2.0000 P + 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Bassetite -2.0000 H+ + 1.0000 Fe++ 2.0000 HPO4-- + 2.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -15.9991 -17.7240 -19.9726 -22.2806 + -24.8893 -27.3359 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78lan ] +* delG0f = -1022.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 85.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Beryllium Be + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 15-mar-1994 +* mol.wt. = 9.012 g/mol + V0PrTr = 4.880 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Be +**** + 5 species in aqueous dissociation reaction: + -1.0000 Beryllium -2.0000 H+ + -0.5000 O2(g) 1.0000 Be++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 113.4807 102.7585 90.4661 79.2656 + 68.2551 59.5569 52.4767 46.5614 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Beryllium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 9.500 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.43418000E+02 +* T**1 = -0.77662000E-02 +* T**-.5 = -0.40972000E+03 +* T**-2 = -0.12262000E+06 +* T**2 = 0.47111000E-05 +* Tlimit = 1253.85C ++-------------------------------------------------------------------- +Be13U + sp.type = solid +* EQ3/6 = com, alt + revised = 29-jun-1993 +* mol.wt. = 355.187 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 13.0000 Be 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 Be13U -30.0000 H+ + -7.5000 O2(g) 1.0000 U++++ + 13.0000 Be++ 15.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1638.2229 1482.7977 1304.6270 1142.2894 + 982.7545 856.8376 754.5007 669.2161 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -165.508 kj/mol [reported] +* delG0f = -165.508 kj/mol [calculated] +* delH0f = -163.600 kj/mol [reported] +* S0PrTr = 180.100 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.24230000E+03 ++-------------------------------------------------------------------- +Beidellite-Ca Ca.165Al2.33Si3.67O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 366.562 g/mol + V0PrTr = 129.530 cm**3/mol [source: 78wol ] +**** + 5 element(s): + 2.3300 Al 0.1650 Ca 2.0000 H + 12.0000 O 3.6700 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Beidellite-Ca -7.3200 H+ + 0.1650 Ca++ 2.3300 Al+++ + 3.6700 SiO2(aq) 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.7832 5.5914 2.2752 -1.1147 + -4.6679 -7.6596 -10.3253 -12.8700 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1280.909 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 58.300 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.82191000E+02 +* T**1 = 0.37150000E-01 +* T**-2 = -0.18030000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Beidellite-Cs Cs.33Si3.67Al2.33O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 16-jul-1990 +* mol.wt. = 403.808 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 2.3300 Al 0.3300 Cs 2.0000 H + 12.0000 O 3.6700 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Beidellite-Cs -7.3200 H+ + 0.3300 Cs+ 2.3300 Al+++ + 3.6700 SiO2(aq) 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.1421 5.1541 2.0674 -1.1136 + -4.4414 -7.2209 -9.6578 -11.9298 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 88db 4 ] +* delG0f = -1282.710 kcal/mol [reported] +* delG0f = -1282.710 kcal/mol [calculated] +* delH0f = -1372.549 kcal/mol [reported] +* S0PrTr = 62.938 cal/(mol*K) [reported] +* Cp coefficients [source: 88db 4 units: cal] +* T**0 = 0.82869000E+02 +* T**1 = 0.38293000E-01 +* T**-2 = -0.17773000E+07 +* Tlimit = 76.85C ++-------------------------------------------------------------------- +Beidellite-H H.33Al2.33Si3.67O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 360.282 g/mol + V0PrTr = 130.700 cm**3/mol [source: 78wol ] +**** + 4 element(s): + 2.3300 Al 2.3300 H 12.0000 O + 3.6700 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Beidellite-H -6.9900 H+ + 2.3300 Al+++ 3.6700 SiO2(aq) + 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.7025 4.6335 1.4615 -1.7934 + -5.2084 -8.0833 -10.6441 -13.0877 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1260.416 kcal/mol [reported] +* delG0f = -1260.416 kcal/mol [calculated] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 58.700 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.81438000E+02 +* T**1 = 0.38330000E-01 +* T**-2 = -0.17770000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Beidellite-K K.33Al2.33Si3.67O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 372.852 g/mol + V0PrTr = 133.700 cm**3/mol [source: 78wol ] +**** + 5 element(s): + 2.3300 Al 2.0000 H 0.3300 K + 12.0000 O 3.6700 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Beidellite-K -7.3200 H+ + 0.3300 K+ 2.3300 Al+++ + 3.6700 SiO2(aq) 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.3152 5.3088 2.2062 -0.9869 + -4.3427 -7.1735 -9.7021 -12.1251 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1281.773 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 60.510 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.83319000E+02 +* T**1 = 0.38400000E-01 +* T**-2 = -0.17920000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Beidellite-Mg Mg.165Al2.33Si3.67O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 363.960 g/mol + V0PrTr = 123.190 cm**3/mol [source: 78wol ] +**** + 5 element(s): + 2.3300 Al 2.0000 H 0.1650 Mg + 12.0000 O 3.6700 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Beidellite-Mg -7.3200 H+ + 0.1650 Mg++ 2.3300 Al+++ + 3.6700 SiO2(aq) 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.7945 5.5537 2.1824 -1.2549 + -4.8515 -7.8750 -10.5654 -13.1305 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1277.064 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 57.700 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.81945000E+02 +* T**1 = 0.37260000E-01 +* T**-2 = -0.18020000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Beidellite-Na Na.33Al2.33Si3.67O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 367.536 g/mol + V0PrTr = 130.540 cm**3/mol [source: 78wol ] +**** + 5 element(s): + 2.3300 Al 2.0000 H 0.3300 Na + 12.0000 O 3.6700 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Beidellite-Na -7.3200 H+ + 0.3300 Na+ 2.3300 Al+++ + 3.6700 SiO2(aq) 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.7364 5.6473 2.4564 -0.8088 + -4.2257 -7.0964 -9.6516 -12.0934 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1279.688 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 59.620 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.83277000E+02 +* T**1 = 0.37780000E-01 +* T**-2 = -0.18250000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Berlinite AlPO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 121.953 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Al 4.0000 O 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Berlinite -1.0000 H+ + 1.0000 Al+++ 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.7687 -7.2087 -9.1229 -11.1332 + -13.4374 -15.6167 -17.7818 -20.0938 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1617.900 kj/mol [reported] +* delG0f = -1617.900 kj/mol [calculated] +* delH0f = -1733.800 kj/mol [reported] +* S0PrTr = 90.790 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.35888000E+04 +* T**1 = -0.82315000E+01 +* T**2 = 0.19776000E-02 +* T**.5 = 0.31323000E+03 +* T**-1 = 0.16454000E+06 +* Tlimit = 556.85C ++-------------------------------------------------------------------- +Berndtite SnS2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-oct-1996 +* mol.wt. = 182.842 g/mol + V0PrTr = 40.960 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 S 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Berndtite 1.0000 S2-- + 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -37.4338 -34.5393 -31.4304 -28.7943 + -26.4565 -24.9035 -23.9974 -23.7552 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 85jac/hel ] +* delG0f = -34.750 kcal/mol [reported] +* delH0f = -36.700 kcal/mol [reported] +* S0PrTr = 20.900 cal/(mol*K) [reported] +* Cp coefficients [source: 85jac/hel ] +* T**0 = 0.15510000E+02 +* T**1 = 0.42000000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Bieberite CoSO4:7H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 281.104 g/mol + V0PrTr = 144.300 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Co 14.0000 H 11.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Bieberite 1.0000 Co++ + 1.0000 SO4-- 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.7295 -2.5051 -2.3388 -2.2449 + -2.2365 -2.3646 -2.6876 -3.3443 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -2473.420 kj/mol [reported] +* delG0f = -2473.420 kj/mol [calculated] +* delH0f = -2979.930 kj/mol [reported] +* S0PrTr = 406.060 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.39049000E+03 ++-------------------------------------------------------------------- +Birnessite Mn8O14:5H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 753.572 g/mol + V0PrTr = 251.170 cm**3/mol [source: 74rob/rap] +**** + 3 element(s): + 10.0000 H 8.0000 Mn 19.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Birnessite -4.0000 H+ + 3.0000 MnO4-- 5.0000 Mn++ + 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -85.5463 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83ker ] +* delG0f = -1145.120 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Bischofite MgCl2:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 13-jul-1990 +* mol.wt. = 203.302 g/mol + V0PrTr = 129.570 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 2.0000 Cl 12.0000 H 1.0000 Mg + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Bischofite 1.0000 Mg++ + 2.0000 Cl- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.3923 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -505.397 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.31506000E+03 ++-------------------------------------------------------------------- +Bixbyite Mn2O3 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 157.874 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Mn 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Bixbyite -6.0000 H+ + 2.0000 Mn+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.1300 -0.9655 -4.4131 -7.4358 + -10.2438 -12.2799 -13.7677 -14.8242 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -881.068 kj/mol [reported] +* delG0f = -881.068 kj/mol [calculated] +* delH0f = -958.970 kj/mol [reported] +* S0PrTr = 110.460 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.61943000E+02 +* T**1 = 0.10847000E+00 +* T**-2 = 0.14552000E+07 +* T**2 = 0.33789000E-04 +* Tlimit = 1026.85C ++-------------------------------------------------------------------- +Bloedite Na2Mg(SO4)2:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 01-feb-1983 +* mol.wt. = 334.473 g/mol + V0PrTr = 149.980 cm**3/mol [source: 89wea/lid] +**** + 5 element(s): + 8.0000 H 1.0000 Mg 2.0000 Na + 12.0000 O 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Bloedite 1.0000 Mg++ + 2.0000 Na+ 2.0000 SO4-- + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.4777 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* alternate name = Astrakanite +* ref-state data [source: 84har/mol ] +* delG0f = -819.678 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Boehmite AlO2H + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 10-jan-1993 +* mol.wt. = 59.988 g/mol + V0PrTr = 19.535 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 Al 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Boehmite -3.0000 H+ + 1.0000 Al+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.3656 7.5642 5.4650 3.5242 + 1.5677 -0.0516 -1.4697 -2.7773 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -219.599 kcal/mol [reported] +* delH0f = -238.240 kcal/mol [reported] +* S0PrTr = 8.890 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Boltwoodite K(H3O)(UO2)SiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-oct-1996 +* mol.wt. = 420.232 g/mol + V0PrTr = 96.160 cm**3/mol [source: 86jen ] +**** + 5 element(s): + 3.0000 H 1.0000 K 7.0000 O + 1.0000 Si 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 Boltwoodite -3.0000 H+ + 1.0000 K+ 1.0000 SiO2(aq) + 1.0000 UO2++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.8857 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82hem ] +* delG0f = -2695.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Boltwoodite-Na Na.7K.3(H3O)(UO2)SiO4:H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 15-oct-1996 +* mol.wt. = 426.972 g/mol + V0PrTr = 97.040 cm**3/mol [source: 81str/ten] +**** + 6 element(s): + 5.0000 H 0.3000 K 0.7000 Na + 8.0000 O 1.0000 Si 1.0000 U +**** + 7 species in aqueous dissociation reaction: + -1.0000 Boltwoodite-Na -3.0000 H+ + 0.3000 K+ 0.7000 Na+ + 1.0000 SiO2(aq) 1.0000 UO2++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.5834 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82hem ] +* delG0f = -2919.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Borax Na2[B4O5(OH)4]:8H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 27-mar-1990 +* mol.wt. = 381.372 g/mol + V0PrTr = 222.660 cm**3/mol [source: 67rob/bet] +**** + 4 element(s): + 4.0000 B 20.0000 H 2.0000 Na + 17.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Borax -2.0000 H+ + 2.0000 Na+ 4.0000 B(OH)3(aq) + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.7564 12.0395 13.5340 14.9473 + 16.4098 17.6394 18.7144 19.7157 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -5516.000 kj/mol [reported] +* delG0f = -5516.000 kj/mol [calculated] +* delH0f = -6288.600 kj/mol [reported] +* S0PrTr = 586.000 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.61500000E+03 ++-------------------------------------------------------------------- +Boric_acid B(OH)3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 06-jul-1993 +* mol.wt. = 61.833 g/mol + V0PrTr = 43.090 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 B 3.0000 H 3.0000 O +**** + 2 species in aqueous dissociation reaction: + -1.0000 Boric_acid 1.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.4895 -0.1583 0.2050 0.5197 + 0.8127 1.0333 1.2113 1.3754 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = -969.667 kj/mol [reported] +* delG0f = -969.667 kj/mol [calculated] +* delH0f = -1094.800 kj/mol [reported] +* S0PrTr = 89.950 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.81380000E+02 ++-------------------------------------------------------------------- +Bornite Cu5FeS4 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 21-aug-1986 +* mol.wt. = 501.841 g/mol + V0PrTr = 98.600 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 5.0000 Cu 1.0000 Fe 4.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 Bornite -4.0000 H+ + 1.0000 Cu++ 1.0000 Fe++ + 4.0000 Cu+ 4.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -111.0425 -102.4369 -92.7981 -84.2193 + -76.1035 -70.1487 -66.0162 -63.6539 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 70pan/kin ] +* delG0f = -86.704 kcal/mol [reported] +* delH0f = -79.922 kcal/mol [reported] +* S0PrTr = 99.290 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.49760000E+02 +* T**1 = 0.35080000E-01 +* T**-2 = -0.13500000E+06 +* Tlimit = 211.85C +* delH0tr = 1.430 kcal/mol +* T**0 = -0.34310000E+02 +* T**1 = 0.24700000E+00 +* T**-2 = 0.00000000E+00 +* Tlimit = 266.85C +* T**0 = 0.80330000E+02 +* T**1 = -0.20400000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +Brezinaite Cr3S4 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-apr-1990 +* mol.wt. = 284.252 g/mol + V0PrTr = 69.160 cm**3/mol [source: 86jen ] +**** + 2 element(s): + 3.0000 Cr 4.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Brezinaite -4.0000 H+ + 1.0000 Cr++ 2.0000 Cr+++ + 4.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.1926 2.7883 -1.2962 -5.1992 + -9.2969 -12.8289 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78vau/cra ] +* delG0f = N/A +* delG0f = -113.005 kcal/mol [calculated] +* delH0f = -111.900 kcal/mol [reported] +* S0PrTr = 51.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Brochantite Cu4(SO4)(OH)6 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 452.292 g/mol + V0PrTr = 113.600 cm**3/mol [source: 67rob/bet] +**** + 4 element(s): + 4.0000 Cu 6.0000 H 10.0000 O + 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Brochantite -6.0000 H+ + 1.0000 SO4-- 4.0000 Cu++ + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.0648 15.4363 12.4945 9.9626 + 7.6084 5.7536 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 87woo/gar ] +* delG0f = -1817.100 kj/mol [reported] +* delG0f = -1817.100 kj/mol [calculated] +* delH0f = -2198.300 kj/mol [reported] +* S0PrTr = 302.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Bromellite BeO + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-mar-1994 +* mol.wt. = 25.012 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Be 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Bromellite -2.0000 H+ + 1.0000 Be++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.0858 1.1309 -1.5536 -7.4963 + -17.9587 -30.8049 -45.3505 -61.1418 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = -580.090 kj/mol [reported] +* delG0f = -580.090 kj/mol [calculated] +* delH0f = -609.400 kj/mol [reported] +* S0PrTr = 13.770 j/(mol*K) [reported] +* Cp coefficients [source: supcrt92 units: ] +* T**0 = 0.84500000E+01 +* T**1 = 0.40000000E+01 +* T**-2 = -0.31700000E+01 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +Brucite Mg(OH)2 + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 17-dec-1986 +* mol.wt. = 58.320 g/mol + V0PrTr = 24.630 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 2.0000 H 1.0000 Mg 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Brucite -2.0000 H+ + 1.0000 Mg++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.0898 16.2980 14.2674 12.4514 + 10.6978 9.3235 8.1903 7.2010 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -199.646 kcal/mol [reported] +* delH0f = -221.390 kcal/mol [reported] +* S0PrTr = 15.090 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.24147000E+02 +* T**1 = 0.40124000E-02 +* T**-2 = -0.61100000E+06 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +Brushite CaHPO4:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 25-jul-1990 +* mol.wt. = 172.088 g/mol + V0PrTr = 74.630 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Ca 5.0000 H 6.0000 O + 1.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Brushite 1.0000 Ca++ + 1.0000 HPO4-- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.5500 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* 1.0000 Brushite -2.0000 H2O +* -1.0000 Ca++ -1.0000 HPO4-- +* ref-state data: +* logK = -6.550 [source: 76ben/ada] +* delG0f = -496.870 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Bunsenite NiO + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 21-jul-1984 +* mol.wt. = 74.689 g/mol + V0PrTr = 10.970 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Ni 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Bunsenite -2.0000 H+ + 1.0000 H2O 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.0694 12.4719 10.6269 8.9384 + 7.2623 5.9063 4.7519 3.7162 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -50.573 kcal/mol [reported] +* delH0f = -57.300 kcal/mol [reported] +* S0PrTr = 9.080 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = -0.49900000E+01 +* T**1 = 0.37580000E-01 +* T**-2 = 0.38900000E+06 +* Tlimit = 251.85C +* T**0 = 0.13880000E+02 +* T**1 = 0.00000000E+00 +* T**-2 = 0.00000000E+00 +* Tlimit = 291.85C +* T**0 = 0.11180000E+02 +* T**1 = 0.20200000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 1726.85C ++-------------------------------------------------------------------- +Burkeite Na6CO3(SO4)2 + sp.type = solid +* EQ3/6 = com, alt, hmw + revised = 03-sep-1985 +* mol.wt. = 390.075 g/mol + V0PrTr = 151.190 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 C 6.0000 Na 11.0000 O + 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Burkeite -1.0000 H+ + 1.0000 HCO3- 2.0000 SO4-- + 6.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.4866 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -858.746 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Graphite C + sp.type = solid refstate +* EQ3/6 = com, alt, sup + revised = 20-nov-1987 +* mol.wt. = 12.011 g/mol + V0PrTr = 5.298 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 C +**** + 5 species in aqueous dissociation reaction: + -1.0000 Graphite -1.0000 H2O + -1.0000 O2(g) 1.0000 H+ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 67.7191 61.2752 53.7932 46.8738 + 39.9515 34.3688 29.7111 25.6628 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Graphite +* ref-state data [source: 78hel/del ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 1.372 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.40300000E+01 +* T**1 = 0.11400000E-02 +* T**-2 = -0.20400000E+06 +* Tlimit = 2226.85C ++-------------------------------------------------------------------- +Calcium Ca + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 03-may-1990 +* mol.wt. = 40.078 g/mol + V0PrTr = 26.190 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Ca +**** + 5 species in aqueous dissociation reaction: + -1.0000 Calcium -2.0000 H+ + -0.5000 O2(g) 1.0000 Ca++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 151.6827 138.3973 123.1426 109.2166 + 95.5070 84.6742 75.8714 68.5367 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Calcium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 41.590 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.10786000E+02 +* T**1 = 0.87646000E-02 +* T**-.5 = 0.20745000E+03 +* T**-2 = -0.12877000E+06 +* T**2 = 0.14996000E-04 +* Tlimit = 446.85C ++-------------------------------------------------------------------- +Ca-Al_Pyroxene CaAl2SiO6 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 218.123 g/mol + V0PrTr = 63.500 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 Al 1.0000 Ca 6.0000 O + 1.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Ca-Al_Pyroxene -8.0000 H+ + 1.0000 Ca++ 1.0000 SiO2(aq) + 2.0000 Al+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 41.6326 35.9759 29.2111 22.8897 + 16.5170 11.2904 6.7865 2.7020 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -742.067 kcal/mol [reported] +* delH0f = -783.793 kcal/mol [reported] +* S0PrTr = 35.000 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.54130000E+02 +* T**1 = 0.64200000E-02 +* T**-2 = -0.14900000E+07 +* Tlimit = 1126.85C ++-------------------------------------------------------------------- +Ca2Al2O5:8H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 358.238 g/mol + V0PrTr = 210.730 cm**3/mol [source: 73don ] +**** + 4 element(s): + 2.0000 Al 2.0000 Ca 16.0000 H + 13.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ca2Al2O5:8H2O -10.0000 H+ + 2.0000 Al+++ 2.0000 Ca++ + 13.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 59.5687 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82sar/bar ] +* delG0f = -1153.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ca2Cl2(OH)2:H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 03-sep-1985 +* mol.wt. = 203.091 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Ca 2.0000 Cl 4.0000 H + 3.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ca2Cl2(OH)2:H2O -2.0000 H+ + 2.0000 Ca++ 2.0000 Cl- + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 26.2901 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -461.195 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ca2V2O7 + sp.type = solid +* EQ3/6 = com, alt + revised = 28-nov-1984 +* mol.wt. = 294.035 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Ca 7.0000 O 2.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ca2V2O7 -1.0000 H2O + 2.0000 Ca++ 2.0000 H+ + 2.0000 VO4--- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -39.7129 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2893.080 kj/mol [reported] +* delG0f = -2893.080 kj/mol [calculated] +* delH0f = -3083.360 kj/mol [reported] +* S0PrTr = 220.500 j/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.42500000E+02 +* T**1 = 0.28920000E-01 +* Tlimit = 1014.85C ++-------------------------------------------------------------------- +Ca3(AsO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-apr-1990 +* mol.wt. = 398.072 g/mol + V0PrTr = 109.970 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 As 3.0000 Ca 8.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ca3(AsO4)2 -4.0000 H+ + 2.0000 H2AsO4- 3.0000 Ca++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.1875 17.8160 15.0356 12.4463 + 9.7936 7.5156 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -3063.000 kj/mol [reported] +* delG0f = -3063.000 kj/mol [calculated] +* delH0f = -3298.700 kj/mol [reported] +* S0PrTr = 226.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca3Al2O6 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 26-may-1988 +* mol.wt. = 270.193 g/mol + V0PrTr = 88.940 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 Al 3.0000 Ca 6.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ca3Al2O6 -12.0000 H+ + 2.0000 Al+++ 3.0000 Ca++ + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 126.4106 113.0460 97.7435 83.8521 + 70.2147 59.3700 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82sar/bar ] +* delG0f = -815.350 kcal/mol [reported] +* delG0f = -815.350 kcal/mol [calculated] +* delH0f = -857.450 kcal/mol [reported] +* S0PrTr = 49.100 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca3V2O8 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 350.112 g/mol + V0PrTr = 87.330 cm**3/mol [source: 73don ] +**** + 3 element(s): + 3.0000 Ca 8.0000 O 2.0000 V +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ca3V2O8 2.0000 VO4--- + 3.0000 Ca++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -18.3234 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -3560.960 kj/mol [reported] +* delG0f = -3560.960 kj/mol [calculated] +* delH0f = -3777.940 kj/mol [reported] +* S0PrTr = 274.900 j/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.54210000E+02 +* T**1 = 0.24220000E-01 +* Tlimit = 1379.85C ++-------------------------------------------------------------------- +Ca4Al2Fe2O10 + sp.type = solid +* EQ3/6 = com, alt + revised = 26-may-1988 +* mol.wt. = 485.963 g/mol + V0PrTr = 130.280 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 2.0000 Al 4.0000 Ca 2.0000 Fe + 10.0000 O +**** + 6 species in aqueous dissociation reaction: + -1.0000 Ca4Al2Fe2O10 -20.0000 H+ + 2.0000 Al+++ 2.0000 Fe+++ + 4.0000 Ca++ 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 158.7706 140.5050 119.5633 100.5477 + 81.8608 66.9475 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82sar/bar ] +* delG0f = -1145.000 kcal/mol [reported] +* delH0f = -1211.000 kcal/mol [reported] +* S0PrTr = 500.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ca4Al2O7:13H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 560.470 g/mol + V0PrTr = 269.200 cm**3/mol [source: 78don ] +**** + 4 element(s): + 2.0000 Al 4.0000 Ca 26.0000 H + 20.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ca4Al2O7:13H2O -14.0000 H+ + 2.0000 Al+++ 4.0000 Ca++ + 20.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 107.2537 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82sar/bar ] +* delG0f = -1749.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ca4Al2O7:19H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 668.561 g/mol + V0PrTr = 370.910 cm**3/mol [source: 73don ] +**** + 4 element(s): + 2.0000 Al 4.0000 Ca 38.0000 H + 26.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ca4Al2O7:19H2O -14.0000 H+ + 2.0000 Al+++ 4.0000 Ca++ + 26.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 103.6812 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82sar/bar ] +* delG0f = -2094.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ca4Cl2(OH)6:13H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 03-sep-1985 +* mol.wt. = 567.460 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 4.0000 Ca 2.0000 Cl 32.0000 H + 19.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ca4Cl2(OH)6:13H2O -6.0000 H+ + 2.0000 Cl- 4.0000 Ca++ + 19.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 68.3283 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -1575.088 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaAl2O4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-may-1990 +* mol.wt. = 158.039 g/mol + V0PrTr = 53.020 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 Al 1.0000 Ca 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CaAl2O4 -8.0000 H+ + 1.0000 Ca++ 2.0000 Al+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 53.9188 46.9541 38.8720 31.4199 + 23.9554 17.8656 12.6587 7.9984 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -527.900 kcal/mol [reported] +* delG0f = -527.900 kcal/mol [calculated] +* delH0f = -555.980 kcal/mol [reported] +* S0PrTr = 27.300 cal/(mol*K) [reported] +* Cp coefficients [source: 62mch/bab units: cal] +* T**0 = 0.34620000E+02 +* T**1 = 0.67510000E-02 +* T**-2 = -0.76000000E+05 +* Tlimit = 325.00C ++-------------------------------------------------------------------- +CaAl2O4:10H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 338.191 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Al 1.0000 Ca 20.0000 H + 14.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CaAl2O4:10H2O -8.0000 H+ + 1.0000 Ca++ 2.0000 Al+++ + 14.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 37.9946 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82sar/bar ] +* delG0f = -1107.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaAl4O7 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 26-may-1988 +* mol.wt. = 260.000 g/mol + V0PrTr = 89.350 cm**3/mol [source: 73don ] +**** + 3 element(s): + 4.0000 Al 1.0000 Ca 7.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CaAl4O7 -14.0000 H+ + 1.0000 Ca++ 4.0000 Al+++ + 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 80.1054 68.6138 55.3895 43.3308 + 31.4032 21.7874 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82sar/bar ] +* delG0f = -901.500 kcal/mol [reported] +* delG0f = -901.500 kcal/mol [calculated] +* delH0f = -951.030 kcal/mol [reported] +* S0PrTr = 42.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CaSO4:0.5H2O(beta) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit + revised = 22-mar-1994 +* mol.wt. = 145.149 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Ca 1.0000 H 4.5000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 CaSO4:0.5H2O(beta) 0.5000 H2O + 1.0000 Ca++ 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.2481 -3.4934 -3.9853 -4.6384 + -5.5233 -6.4874 -7.5684 -8.8892 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1435.780 kj/mol [reported] +* delG0f = -1435.780 kj/mol [calculated] +* delH0f = -1574.650 kj/mol [reported] +* S0PrTr = 134.300 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.16950000E+02 +* T**1 = 0.39000000E-01 +* Tlimit = 176.85C ++-------------------------------------------------------------------- +CaSeO3:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 203.067 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Ca 4.0000 H 5.0000 O + 1.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 CaSeO3:2H2O 1.0000 Ca++ + 1.0000 SeO3-- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.4339 -4.6213 -4.9289 -5.2779 + -5.7013 -6.1532 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -340.200 kcal/mol [reported] +* delG0f = -340.200 kcal/mol [calculated] +* delH0f = -384.700 kcal/mol [reported] +* S0PrTr = 55.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CaSeO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 183.036 g/mol + V0PrTr = 63.560 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Ca 4.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 CaSeO4 1.0000 Ca++ + 1.0000 SeO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0900 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 CaSeO4 1.0000 Ca++ +* 1.0000 SeO4-- +* ref-state data: +* logK = -3.090 [source: 76smi/mar] +* delG0f = -241.836 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CaUO4 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 19-nov-1993 +* mol.wt. = 342.105 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Ca 4.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 CaUO4 -4.0000 H+ + 1.0000 Ca++ 1.0000 UO2++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.0526 15.9420 13.5258 11.3235 + 9.1645 7.4775 6.1313 5.0404 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1888.706 kj/mol [reported] +* delG0f = -1888.707 kj/mol [calculated] +* delH0f = -2002.300 kj/mol [reported] +* S0PrTr = 121.100 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12380000E+03 ++-------------------------------------------------------------------- +CaV2O6 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 237.957 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Ca 6.0000 O 2.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 CaV2O6 -2.0000 H2O + 1.0000 Ca++ 2.0000 VO4--- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -51.3617 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2169.600 kj/mol [reported] +* delG0f = -2169.600 kj/mol [calculated] +* delH0f = -2329.270 kj/mol [reported] +* S0PrTr = 179.100 j/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.32320000E+02 +* T**1 = 0.28480000E-01 +* Tlimit = 777.85C ++-------------------------------------------------------------------- +CaZrO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 179.300 g/mol + V0PrTr = 37.510 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Ca 3.0000 O 1.0000 Zr +**** + 5 species in aqueous dissociation reaction: + -1.0000 CaZrO3 -4.0000 H+ + 1.0000 Ca++ 1.0000 H2O + 1.0000 Zr(OH)2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -161.3324 -148.5015 -133.7382 -120.2327 + -106.9330 -96.4459 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -629.800 kcal/mol [reported] +* delG0f = -629.800 kcal/mol [calculated] +* delH0f = -650.330 kcal/mol [reported] +* S0PrTr = 23.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cadmoselite CdSe + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 191.371 g/mol + V0PrTr = 33.727 cm**3/mol [source: 67rob/bet] +**** + 2 element(s): + 1.0000 Cd 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cadmoselite 1.0000 Cd++ + 1.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -35.9947 -33.8428 -31.4151 -29.2218 + -27.0885 -25.4528 -24.1805 -23.2191 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -33.830 kcal/mol [calculated] +* delH0f = -34.600 kcal/mol [reported] +* S0PrTr = 19.900 cal/(mol*K) [reported] +* Cp coefficients [source: 74mil units: cal] +* T**0 = 0.11190000E+02 +* T**1 = 0.22300000E-02 +* Tlimit = 1226.85C ++-------------------------------------------------------------------- +Calcite CaCO3 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 02-aug-1989 +* mol.wt. = 100.087 g/mol + V0PrTr = 36.934 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 C 1.0000 Ca 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Calcite -1.0000 H+ + 1.0000 Ca++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.2257 1.8487 1.3330 0.7743 + 0.0999 -0.5838 -1.3262 -2.2154 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel ] +* delG0f = -269.880 kcal/mol [reported] +* delH0f = -288.552 kcal/mol [reported] +* S0PrTr = 22.150 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.24980000E+02 +* T**1 = 0.52400000E-02 +* T**-2 = -0.62000000E+06 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +Calomel Hg2Cl2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 06-jul-1993 +* mol.wt. = 472.085 g/mol + V0PrTr = 66.020 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 Cl 2.0000 Hg +**** + 3 species in aqueous dissociation reaction: + -1.0000 Calomel 1.0000 Hg2++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -18.8105 -17.8241 -16.7884 -15.9376 + -15.2382 -14.8695 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = -210.725 kj/mol [reported] +* delG0f = -210.725 kj/mol [calculated] +* delH0f = -265.370 kj/mol [reported] +* S0PrTr = 191.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Carnallite KMgCl3:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 277.853 g/mol + V0PrTr = 172.580 cm**3/mol [source: 89wea/lid] +**** + 5 element(s): + 3.0000 Cl 12.0000 H 1.0000 K + 1.0000 Mg 6.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Carnallite 1.0000 K+ + 1.0000 Mg++ 3.0000 Cl- + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.2721 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -604.450 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Carnotite K2(UO2)2(VO4)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 01-aug-1980 +* mol.wt. = 848.130 g/mol + V0PrTr = 169.960 cm**3/mol [source: 73don ] +**** + 4 element(s): + 2.0000 K 12.0000 O 2.0000 U + 2.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 Carnotite 2.0000 K+ + 2.0000 UO2++ 2.0000 VO4--- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -56.3811 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 78lan ] +* delG0f = -1097.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 105.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cassiterite SnO2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 22-nov-1996 +* mol.wt. = 150.709 g/mol + V0PrTr = 21.550 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 O 1.0000 Sn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cassiterite -2.0000 H+ + 0.5000 O2(g) 1.0000 H2O + 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -49.2609 -44.6711 -39.4063 -34.5981 + -29.8739 -26.1727 -23.2242 -20.8627 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 85jac/hel ] +* delG0f = -124.260 kcal/mol [reported] +* delH0f = -138.800 kcal/mol [reported] +* S0PrTr = 12.500 cal/(mol*K) [reported] +* Cp coefficients [source: 85jac/hel ] +* T**0 = 0.17246000E+02 +* T**1 = 0.28026000E-02 +* T**-2 = -0.49001000E+06 +* Tlimit = 1226.85C ++-------------------------------------------------------------------- +Cattierite CoS2 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 123.065 g/mol + V0PrTr = 25.530 cm**3/mol [source: 86jen ] +**** + 2 element(s): + 1.0000 Co 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cattierite 1.0000 Co++ + 1.0000 S2-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -31.9978 -29.9067 -27.7115 -25.9022 + -24.3715 -23.4519 -23.0581 -23.2393 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78vau/cra ] +* delG0f = -34.800 kcal/mol [reported] +* delG0f = -34.800 kcal/mol [calculated] +* delH0f = -36.600 kcal/mol [reported] +* S0PrTr = 16.500 cal/(mol*K) [reported] +* Cp coefficients [source: 78vau/cra units: cal] +* T**0 = 0.16300000E+02 ++-------------------------------------------------------------------- +Cadmium Cd + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 03-may-1990 +* mol.wt. = 112.411 g/mol + V0PrTr = 13.005 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Cd +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cadmium -2.0000 H+ + -0.5000 O2(g) 1.0000 Cd++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 60.9566 55.1571 48.5076 42.4530 + 36.5068 31.8117 27.9849 24.7669 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Cadmium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 51.800 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.38115000E-01 +* T**-.5 = 0.30044000E+03 +* T**-2 = -0.13402000E+06 +* T**2 = -0.14336000E-04 +* Tlimit = 321.03C ++-------------------------------------------------------------------- +Cd(BO2)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-oct-1996 +* mol.wt. = 198.031 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 B 1.0000 Cd 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cd(BO2)2 -2.0000 H+ + -2.0000 H2O 1.0000 Cd++ + 2.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.8299 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1484.710 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(IO3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 462.216 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cd 2.0000 I 6.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cd(IO3)2 1.0000 Cd++ + 2.0000 IO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.5848 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -377.010 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 12-sep-1994 +* mol.wt. = 146.426 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cd 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd(OH)2 -2.0000 H+ + 1.0000 Cd++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.1595 13.7382 12.1803 10.8483 + 9.6587 8.8298 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -473.600 kj/mol [reported] +* delG0f = -473.600 kj/mol [calculated] +* delH0f = -560.700 kj/mol [reported] +* S0PrTr = 96.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(OH)Cl + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 164.871 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Cd 1.0000 Cl 1.0000 H + 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cd(OH)Cl -1.0000 H+ + 1.0000 Cd++ 1.0000 Cl- + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.0127 3.5435 2.9696 2.4213 + 1.8590 1.3726 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -425.900 kj/mol [reported] +* delG0f = -425.900 kj/mol [calculated] +* delH0f = -497.900 kj/mol [reported] +* S0PrTr = 88.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd3(AsO4)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 615.071 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 As 3.0000 Cd 8.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd3(AsO4)2 -4.0000 H+ + 2.0000 H2AsO4- 3.0000 Cd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.0625 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1716.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd3(PO4)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 527.176 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Cd 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cd3(PO4)2 -2.0000 H+ + 2.0000 HPO4-- 3.0000 Cd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.8943 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2456.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd3(SO4)(OH)4 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 501.326 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 Cd 4.0000 H 8.0000 O + 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cd3(SO4)(OH)4 -4.0000 H+ + 1.0000 SO4-- 3.0000 Cd++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 22.5735 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1797.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cd3(SO4)2(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 563.375 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 Cd 2.0000 H 10.0000 O + 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cd3(SO4)2(OH)2 -2.0000 H+ + 2.0000 H2O 2.0000 SO4-- + 3.0000 Cd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.7180 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2157.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CdBr2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 272.219 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Br 1.0000 Cd +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdBr2 1.0000 Cd++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.8695 -1.8470 -1.9700 -2.2197 + -2.6263 -3.1338 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -296.310 kj/mol [reported] +* delG0f = -296.310 kj/mol [calculated] +* delH0f = -316.180 kj/mol [reported] +* S0PrTr = 137.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdBr2:4H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 344.280 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Br 1.0000 Cd 8.0000 H + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdBr2:4H2O 1.0000 Cd++ + 2.0000 Br- 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.8238 -2.3378 -1.7637 -1.1873 + -0.5594 -0.0545 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1247.837 kj/mol [reported] +* delG0f = -1247.837 kj/mol [calculated] +* delH0f = -1492.560 kj/mol [reported] +* S0PrTr = 316.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdCl2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 183.316 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Cd 2.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdCl2 1.0000 Cd++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.4125 -0.6474 -1.0615 -1.5787 + -2.2547 -2.9827 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -343.930 kj/mol [reported] +* delG0f = -343.930 kj/mol [calculated] +* delH0f = -391.500 kj/mol [reported] +* S0PrTr = 115.270 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdCl2(NH3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 217.378 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Cd 2.0000 Cl 6.0000 H + 2.0000 N +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdCl2(NH3)2 1.0000 Cd++ + 2.0000 Cl- 2.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.8291 -8.7864 -7.6491 -6.6459 + -5.7013 -5.0398 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -443.800 kj/mol [reported] +* delG0f = -443.800 kj/mol [calculated] +* delH0f = -636.000 kj/mol [reported] +* S0PrTr = 213.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdCl2(NH3)4 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 251.439 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Cd 2.0000 Cl 12.0000 H + 4.0000 N +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdCl2(NH3)4 1.0000 Cd++ + 2.0000 Cl- 4.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.1021 -6.8044 -5.2903 -3.8393 + -2.3295 -1.1109 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -485.900 kj/mol [reported] +* delG0f = -485.900 kj/mol [calculated] +* delH0f = -817.600 kj/mol [reported] +* S0PrTr = 331.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdCl2(NH3)6 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 285.500 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Cd 2.0000 Cl 18.0000 H + 6.0000 N +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdCl2(NH3)6 1.0000 Cd++ + 2.0000 Cl- 6.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.2609 -4.7524 -2.9122 -1.0596 + 0.9698 2.7095 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -527.600 kj/mol [reported] +* delG0f = -527.600 kj/mol [calculated] +* delH0f = -995.400 kj/mol [reported] +* S0PrTr = 456.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdCl2:H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 201.332 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Cd 2.0000 Cl 2.0000 H + 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdCl2:H2O 1.0000 Cd++ + 1.0000 H2O 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6013 -1.6747 -1.8620 -2.1248 + -2.4950 -2.9327 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -586.975 kj/mol [reported] +* delG0f = -586.975 kj/mol [calculated] +* delH0f = -688.440 kj/mol [reported] +* S0PrTr = 167.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdCr2O4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 23-dec-1987 +* mol.wt. = 280.401 g/mol + V0PrTr = 48.430 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Cd 2.0000 Cr 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CdCr2O4 -8.0000 H+ + 1.0000 Cd++ 2.0000 Cr+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.1645 14.9969 10.3916 6.3853 + 2.6571 -0.0939 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = -318.100 kcal/mol [reported] +* delH0f = -344.300 kcal/mol [reported] +* S0PrTr = 500.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CdF2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 150.408 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Cd 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdF2 1.0000 Cd++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.4681 -1.1464 -2.0599 -3.0143 + -4.0987 -5.1356 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -647.700 kj/mol [reported] +* delG0f = -647.700 kj/mol [calculated] +* delH0f = -700.400 kj/mol [reported] +* S0PrTr = 77.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdI2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-sep-1996 +* mol.wt. = 366.220 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Cd 2.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdI2 1.0000 Cd++ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.7624 -3.4825 -3.2997 -3.2686 + -3.4014 -3.6955 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -201.380 kj/mol [reported] +* delG0f = -201.380 kj/mol [calculated] +* delH0f = -203.300 kj/mol [reported] +* S0PrTr = 161.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdS + sp.type = solid +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 144.477 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Cd 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdS -1.0000 H+ + 1.0000 Cd++ 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -17.0609 -15.9095 -14.6478 -13.5478 + -12.5195 -11.7791 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -156.500 kj/mol [reported] +* delG0f = -156.500 kj/mol [calculated] +* delH0f = -161.900 kj/mol [reported] +* S0PrTr = 64.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdSO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 208.475 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cd 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdSO4 1.0000 Cd++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.6595 -0.1061 -1.1416 -2.2218 + -3.4389 -4.5815 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -822.720 kj/mol [reported] +* delG0f = -822.720 kj/mol [calculated] +* delH0f = -933.280 kj/mol [reported] +* S0PrTr = 123.039 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdSO4:2.667H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 22-mar-1994 +* mol.wt. = 256.521 g/mol + V0PrTr = 83.020 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Cd 5.3340 H 6.6670 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdSO4:2.667H2O 1.0000 Cd++ + 1.0000 SO4-- 2.6670 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.5313 -1.8015 -2.1582 -2.4923 + -2.8466 -3.2100 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = N/A +* delG0f = -1464.960 kj/mol [calculated] +* delH0f = -1729.300 kj/mol [reported] +* S0PrTr = 229.650 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdSO4:H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 226.490 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Cd 2.0000 H 5.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 CdSO4:H2O 1.0000 Cd++ + 1.0000 H2O 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.1992 -1.6529 -2.2888 -2.9568 + -3.7129 -4.4427 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1068.730 kj/mol [reported] +* delG0f = -1068.730 kj/mol [calculated] +* delH0f = -1239.550 kj/mol [reported] +* S0PrTr = 154.030 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdSeO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 23-dec-1987 +* mol.wt. = 239.369 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cd 3.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdSeO3 1.0000 Cd++ + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.7200 -8.8086 -9.0760 -9.4692 + -10.0285 -10.6694 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -497.800 kj/mol [reported] +* delG0f = -497.800 kj/mol [calculated] +* delH0f = -575.300 kj/mol [reported] +* S0PrTr = 142.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdSeO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 23-dec-1987 +* mol.wt. = 255.369 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cd 4.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 CdSeO4 1.0000 Cd++ + 1.0000 SeO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6058 -2.2132 -3.0582 -3.9620 + -5.0049 -6.0093 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -531.700 kj/mol [reported] +* delG0f = -531.700 kj/mol [calculated] +* delH0f = -633.000 kj/mol [reported] +* S0PrTr = 164.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CdSiO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 188.495 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cd 3.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 CdSiO3 -2.0000 H+ + 1.0000 Cd++ 1.0000 H2O + 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.2358 7.5136 6.5410 5.6415 + 4.8295 4.2817 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1105.360 kj/mol [reported] +* delG0f = -1105.360 kj/mol [calculated] +* delH0f = -1189.090 kj/mol [reported] +* S0PrTr = 97.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cerium Ce + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 140.115 g/mol + V0PrTr = 20.770 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Ce +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cerium -3.0000 H+ + -0.7500 O2(g) 1.0000 Ce+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 198.8408 180.7826 159.9909 140.9644 + 122.1847 107.2993 95.1596 85.0035 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Cerium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 69.460 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.14017000E+02 +* T**1 = 0.19292000E-01 +* T**-.5 = 0.14469000E+03 +* T**-2 = -0.10802000E+06 +* Tlimit = 725.85C ++-------------------------------------------------------------------- +Ce(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 04-oct-1996 +* mol.wt. = 191.137 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Ce 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce(OH)3 -3.0000 H+ + 1.0000 Ce+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 19.8852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Ce(OH)3 1.0000 Ce+++ +* 3.0000 OH- +* ref-state data: +* logK = -22.100 [source: 95spa/bru] +* delG0f = -304.535 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ce(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 14-aug-1996 +* mol.wt. = 191.137 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Ce 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce(OH)3(am) -3.0000 H+ + 1.0000 Ce+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 21.1852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Ce(OH)3(am) 1.0000 Ce+++ +* 3.0000 OH- +* ref-state data: +* logK = -20.800 [source: 95spa/bru] +* delG0f = -302.761 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ce2(CO3)3:8H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 14-aug-1996 +* mol.wt. = 604.380 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 C 2.0000 Ce 16.0000 H + 17.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ce2(CO3)3:8H2O -3.0000 H+ + 2.0000 Ce+++ 3.0000 HCO3- + 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.1136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Ce2(CO3)3:8H2O 2.0000 Ce+++ +* 3.0000 CO3-- 8.0000 H2O +* ref-state data: +* logK = -35.100 [source: 95spa/bru] +* delG0f = -1203.160 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ce2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-aug-1996 +* mol.wt. = 328.228 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Ce 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce2O3 -6.0000 H+ + 2.0000 Ce+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 62.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Ce2O3 -6.0000 H+ +* 2.0000 Ce+++ 3.0000 H2O +* ref-state data: +* logK = 62.300 [source: 95spa/bru] +* delG0f = -408.271 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ce3(PO4)4 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-aug-1996 +* mol.wt. = 800.230 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Ce 16.0000 O 4.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ce3(PO4)4 -4.0000 H+ + 3.0000 Ce++++ 4.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -40.8127 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Ce3(PO4)4 3.0000 Ce++++ +* 4.0000 PO4--- +* ref-state data: +* logK = -90.100 [source: 95spa/bru] +* delG0f = -1461.326 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CeF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 14-aug-1996 +* mol.wt. = 206.118 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Ce 3.0000 F 1.0000 H + 0.5000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CeF3:.5H2O 0.5000 H2O + 1.0000 Ce+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -18.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 CeF3:.5H2O 0.5000 H2O +* 1.0000 Ce+++ 3.0000 F- +* ref-state data: +* logK = -18.800 [source: 95spa/bru] +* delG0f = -417.612 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CeO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-aug-1996 +* mol.wt. = 172.114 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Ce 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CeO2 -4.0000 H+ + 1.0000 Ce++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.1600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 CeO2 -4.0000 H+ +* 1.0000 Ce++++ 2.0000 H2O +* ref-state data: +* logK = -8.160 [source: 95spa/bru] +* delG0f = -245.977 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CePO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 14-aug-1996 +* mol.wt. = 415.239 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Ce 20.0000 H 14.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 CePO4:10H2O -1.0000 H+ + 1.0000 Ce+++ 1.0000 HPO4-- + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.2782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 CePO4:10H2O 1.0000 Ce+++ +* 1.0000 PO4--- 10.0000 H2O +* ref-state data: +* logK = -24.600 [source: 95spa/bru] +* delG0f = -1005.537 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Celadonite KMgAlSi4O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 396.736 g/mol + V0PrTr = 157.100 cm**3/mol [source: 78hel/del] +**** + 6 element(s): + 1.0000 Al 2.0000 H 1.0000 K + 1.0000 Mg 12.0000 O 4.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Celadonite -6.0000 H+ + 1.0000 Al+++ 1.0000 K+ + 1.0000 Mg++ 4.0000 H2O + 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.2378 7.4575 5.7846 3.9696 + 2.0983 0.5886 -0.7139 -1.9719 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1305.895 kcal/mol [reported] +* delG0f = -1305.895 kcal/mol [calculated] +* delH0f = -1390.835 kcal/mol [reported] +* S0PrTr = 74.900 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del units: cal] +* T**0 = 0.80250000E+02 +* T**1 = 0.25300000E-01 +* T**-2 = -0.18540000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Celestite SrSO4 + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 03-may-1990 +* mol.wt. = 183.684 g/mol + V0PrTr = 46.250 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 Celestite 1.0000 SO4-- + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.6753 -5.6771 -5.9097 -6.3387 + -7.0307 -7.8778 -8.9199 -10.2908 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -320.435 kcal/mol [reported] +* delH0f = -347.300 kcal/mol [reported] +* S0PrTr = 28.000 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.21800000E+02 +* T**1 = 0.13300000E-01 +* T**-2 = 0.00000000E+00 +* Tlimit = 1226.85C ++-------------------------------------------------------------------- +Cerussite PbCO3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 267.209 g/mol + V0PrTr = 40.590 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cerussite -1.0000 H+ + 1.0000 HCO3- 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.4733 -3.2091 -3.0032 -2.9094 + -2.9418 -3.1159 -3.4411 -3.9804 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -150.370 kcal/mol [reported] +* delH0f = -168.000 kcal/mol [reported] +* S0PrTr = 31.300 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.12390000E+02 +* T**1 = 0.28600000E-01 +* T**-2 = 0.00000000E+00 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +Chalcanthite CuSO4:5H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 249.686 g/mol + V0PrTr = 108.970 cm**3/mol [source: 79rob/hem] +**** + 4 element(s): + 1.0000 Cu 10.0000 H 9.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Chalcanthite 1.0000 Cu++ + 1.0000 SO4-- 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.7147 -2.6215 -2.4618 -2.2095 + -1.8527 -1.5378 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1879.745 kj/mol [reported] +* delG0f = -1879.745 kj/mol [calculated] +* delH0f = -2279.650 kj/mol [reported] +* S0PrTr = 300.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Chalcedony SiO2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 60.084 g/mol + V0PrTr = 22.688 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 O 1.0000 Si +**** + 2 species in aqueous dissociation reaction: + -1.0000 Chalcedony 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.3359 -3.7281 -3.2307 -2.8615 + -2.5280 -2.2669 -2.0512 -1.8760 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -204.276 kcal/mol [reported] +* delH0f = -217.282 kcal/mol [reported] +* S0PrTr = 9.880 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11220000E+02 +* T**1 = 0.82000000E-02 +* T**-2 = -0.27000000E+06 +* Tlimit = 574.85C ++-------------------------------------------------------------------- +Chalcocite Cu2S + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 06-jul-1994 +* mol.wt. = 159.158 g/mol + V0PrTr = 27.480 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 Cu 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Chalcocite -1.0000 H+ + 1.0000 HS- 2.0000 Cu+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -38.0632 -34.7342 -30.9432 -27.5086 + -24.2415 -21.7547 -19.8710 -18.5347 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -20.626 kcal/mol [reported] +* delH0f = -19.000 kcal/mol [reported] +* S0PrTr = 28.900 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.12630000E+02 +* T**1 = 0.18820000E-01 +* T**-2 = 0.00000000E+00 +* Tlimit = 102.85C +* delH0tr = 0.920 kcal/mol +* T**0 = 0.26780000E+02 +* T**1 = -0.73500000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 443.85C +* delH0tr = 0.287 kcal/mol ++-------------------------------------------------------------------- +Chalcocyanite CuSO4 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 06-jul-1993 +* mol.wt. = 159.610 g/mol + V0PrTr = 40.880 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 1.0000 Cu 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Chalcocyanite 1.0000 Cu++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.0172 2.9239 1.5148 0.0976 + -1.4686 -2.9213 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = -662.185 kj/mol [reported] +* delG0f = -662.185 kj/mol [calculated] +* delH0f = -771.400 kj/mol [reported] +* S0PrTr = 109.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Chalcopyrite CuFeS2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 15-jun-1984 +* mol.wt. = 183.525 g/mol + V0PrTr = 42.830 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 Cu 1.0000 Fe 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Chalcopyrite -2.0000 H+ + 1.0000 Cu++ 1.0000 Fe++ + 2.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -34.6820 -32.5638 -30.3135 -28.4310 + -26.8161 -25.8398 -25.4342 -25.6677 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 70pan/kin ] +* delG0f = -44.900 kcal/mol [reported] +* delH0f = -44.453 kcal/mol [reported] +* S0PrTr = 31.150 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.20790000E+02 +* T**1 = 0.12800000E-01 +* T**-2 = -0.13400000E+06 +* Tlimit = 556.85C +* delH0tr = 2.405 kcal/mol ++-------------------------------------------------------------------- +Chamosite-7A Fe2Al2SiO5(OH)4 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 341.769 g/mol + V0PrTr = 106.200 cm**3/mol [source: 78hel/del] +**** + 5 element(s): + 2.0000 Al 2.0000 Fe 4.0000 H + 9.0000 O 1.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Chamosite-7A -10.0000 H+ + 1.0000 SiO2(aq) 2.0000 Al+++ + 2.0000 Fe++ 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 38.5531 32.8416 26.0443 19.7370 + 13.4183 8.2474 3.7689 -0.3464 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -828.026 kcal/mol [reported] +* delG0f = -828.026 kcal/mol [calculated] +* delH0f = -902.358 kcal/mol [reported] +* S0PrTr = 64.700 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del units: cal] +* T**0 = 0.84910000E+02 +* T**1 = 0.25400000E-01 +* T**-2 = -0.18770000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Chlorargyrite AgCl + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 06-jul-1993 +* mol.wt. = 143.321 g/mol + V0PrTr = 25.727 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Ag 1.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 Chlorargyrite 1.0000 Ag+ + 1.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.8318 -9.7453 -8.5756 -7.5846 + -6.7102 -6.1375 -5.8184 -5.7725 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Cerargyrite +* ref-state data [source: 79rob/hem, 70pan ] +* delG0f = -26.247 kcal/mol [reported] +* delH0f = -30.370 kcal/mol [reported] +* S0PrTr = 23.000 cal/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem ] +* T**0 = 0.14330000E+02 +* T**1 = 0.18210000E-02 +* T**-2 = -0.24300000E+06 +* Tlimit = 454.85C ++-------------------------------------------------------------------- +Chloromagnesite MgCl2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 95.210 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Cl 1.0000 Mg +**** + 3 species in aqueous dissociation reaction: + -1.0000 Chloromagnesite 1.0000 Mg++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 24.3265 21.8604 18.8410 15.8987 + 12.7811 10.0752 7.6029 5.1540 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -591.785 kj/mol [reported] +* delG0f = -591.785 kj/mol [calculated] +* delH0f = -641.320 kj/mol [reported] +* S0PrTr = 89.620 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.76903000E+02 +* T**1 = 0.84955000E-02 +* T**-2 = -0.74631000E+06 +* Tlimit = 713.85C ++-------------------------------------------------------------------- +Chromite FeCr2O4 + sp.type = solid polymorph +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 223.837 g/mol + V0PrTr = 44.010 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 2.0000 Cr 1.0000 Fe 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Chromite -8.0000 H+ + 1.0000 Fe++ 2.0000 Cr+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.4988 15.1685 10.2929 5.9418 + 1.7532 -1.4741 -4.0725 -6.2484 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1343.800 kj/mol [reported] +* delG0f = -1343.800 kj/mol [calculated] +* delH0f = -1444.700 kj/mol [reported] +* S0PrTr = 146.000 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.30184000E+03 +* T**1 = -0.41571000E-01 +* T**-.5 = -0.28027000E+04 +* T**-2 = 0.48769000E+06 +* T**2 = 0.11470000E-04 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Chrysocolla CuSiH4O5 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 175.660 g/mol + V0PrTr = 73.190 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Cu 4.0000 H 5.0000 O + 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Chrysocolla -2.0000 H+ + 1.0000 Cu++ 1.0000 SiO2(aq) + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.2142 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87woo/gar ] +* delG0f = -1443.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Chrysotile Mg3Si2O5(OH)4 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 277.112 g/mol + V0PrTr = 108.500 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 4.0000 H 3.0000 Mg 9.0000 O + 2.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Chrysotile -6.0000 H+ + 2.0000 SiO2(aq) 3.0000 Mg++ + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 34.4271 31.1254 26.9983 23.1597 + 19.4090 16.4625 14.0146 11.8204 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -964.871 kcal/mol [reported] +* delH0f = -1043.123 kcal/mol [reported] +* S0PrTr = 52.900 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.75820000E+02 +* T**1 = 0.31600000E-01 +* T**-2 = -0.17580000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Cinnabar HgS + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 232.656 g/mol + V0PrTr = 28.416 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Hg 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cinnabar -1.0000 H+ + 1.0000 HS- 1.0000 Hg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -42.3225 -38.9666 -35.1871 -31.8064 + -28.5783 -26.1596 -24.3730 -23.1615 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -10.940 kcal/mol [reported] +* delH0f = -12.750 kcal/mol [reported] +* S0PrTr = 19.700 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10460000E+02 +* T**1 = 0.37200000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 344.85C ++-------------------------------------------------------------------- +Claudetite As2O3 + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 197.841 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 As 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Claudetite -3.0000 H2O + 2.0000 H+ 2.0000 H2AsO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -21.1630 -19.7647 -18.3583 -17.2962 + -16.5140 -16.1620 -16.1427 -16.4735 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -575.554 kj/mol [reported] +* delG0f = -575.554 kj/mol [calculated] +* delH0f = -654.795 kj/mol [reported] +* S0PrTr = 113.330 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.14300000E+02 +* T**1 = 0.42000000E-01 +* Tlimit = 311.85C ++-------------------------------------------------------------------- +Clausthalite PbSe + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 286.160 g/mol + V0PrTr = 34.610 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 1.0000 Pb 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 Clausthalite 1.0000 Pb++ + 1.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -38.9745 -36.2531 -33.1927 -30.4401 + -27.7737 -25.7294 -24.1334 -22.9082 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -101.700 kj/mol [reported] +* delG0f = -101.537 kj/mol [calculated] +* delH0f = -102.900 kj/mol [reported] +* S0PrTr = 102.500 j/(mol*K) [reported] +* Cp coefficients [source: 78vau/cra units: cal] +* T**0 = 0.11290000E+02 +* T**1 = 0.23900000E-02 +* Tlimit = 1026.85C ++-------------------------------------------------------------------- +Clinochalcomenite CuSeO3:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 226.535 g/mol + V0PrTr = 68.440 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Cu 4.0000 H 5.0000 O + 1.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 Clinochalcomenite 1.0000 Cu++ + 1.0000 SeO3-- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.3169 -6.7873 -7.4083 -8.0251 + -8.7101 -9.3846 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -195.360 kcal/mol [reported] +* delG0f = -195.360 kcal/mol [calculated] +* delH0f = -235.100 kcal/mol [reported] +* S0PrTr = 69.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Clinochlore-14A Mg5Al2Si3O10(OH)8 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 555.797 g/mol + V0PrTr = 207.110 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 2.0000 Al 8.0000 H 5.0000 Mg + 18.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Clinochlore-14A -16.0000 H+ + 2.0000 Al+++ 3.0000 SiO2(aq) + 5.0000 Mg++ 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 76.7345 67.2391 55.7725 45.1520 + 34.6423 26.2016 19.0325 12.5384 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1961.703 kcal/mol [reported] +* delH0f = -2116.964 kcal/mol [reported] +* S0PrTr = 111.200 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.16650000E+03 +* T**1 = 0.42100000E-01 +* T**-2 = -0.37470000E+07 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +Clinochlore-7A Mg5Al2Si3O10(OH)8 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 555.797 g/mol + V0PrTr = 211.500 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 2.0000 Al 8.0000 H 5.0000 Mg + 18.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Clinochlore-7A -16.0000 H+ + 2.0000 Al+++ 3.0000 SiO2(aq) + 5.0000 Mg++ 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 80.3270 70.6124 58.9053 48.0755 + 37.3689 28.7789 21.4922 14.9028 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1957.101 kcal/mol [reported] +* delH0f = -2113.197 kcal/mol [reported] +* S0PrTr = 106.500 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.16282000E+03 +* T**1 = 0.50620000E-01 +* T**-2 = -0.40880000E+07 +* Tlimit = 574.85C ++-------------------------------------------------------------------- +Clinoptilolite Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F + sp.type = solid field +* EQ3/6 = com, alt + revised = 26-jan-1990 +* mol.wt. = 1363.398 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 12 element(s): + 3.4500 Al 0.0620 Ba 0.7610 Ca + 0.0170 Fe 21.8440 H 0.5430 K + 0.1240 Mg 0.0020 Mn 0.9540 Na + 46.9220 O 14.5330 Si 0.0360 Sr +**** + 13 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite -13.8680 H+ + 0.0020 Mn++ 0.0170 Fe+++ + 0.0360 Sr++ 0.0620 Ba++ + 0.1240 Mg++ 0.5430 K+ + 0.7610 Ca++ 0.9540 Na+ + 3.4500 Al+++ 14.5330 SiO2(aq) + 17.8560 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.9675 -9.7861 -11.3538 -14.0167 + -17.1928 -20.0182 -22.7028 -25.5735 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 6 ] +* delG0f = -19021.200 kj/mol [reported] +* delG0f = -19021.200 kj/mol [calculated] +* delH0f = -20587.800 kj/mol [reported] +* S0PrTr = 1483.060 j/(mol*K) [reported] +* Cp coefficients [source: 89db 6 units: jou] +* T**0 = 0.50155000E+02 +* T**1 = 0.63645000E+01 +* T**2 = -0.46156000E-02 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Clinoptilolite-Ca Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1344.419 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 1.7335 Ca 0.0170 Fe + 21.8440 H 46.9220 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-Ca -13.8680 H+ + 0.0170 Fe+++ 1.7335 Ca++ + 3.4500 Al+++ 14.5330 SiO2(aq) + 17.8560 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.3350 -7.0095 -9.5821 -13.1967 + -17.3569 -21.0077 -24.4076 -27.9170 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 7 ] +* delG0f = -4547.780 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 349.600 cal/(mol*K) [reported] +* Cp coefficients [source: 89db 7 units: cal] +* T**0 = 0.71459000E+01 +* T**1 = 0.15171420E+01 +* T**-2 = 0.40535000E+05 +* T**2 = -0.11031500E-02 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Clinoptilolite-Cs Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1735.727 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 3.4670 Cs 0.0170 Fe + 21.8440 H 46.9220 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-Cs -13.8680 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 Cs+ 14.5330 SiO2(aq) + 17.8560 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -16.1636 -13.0578 -12.4893 -13.2421 + -14.5560 -15.9038 -17.3615 -19.1628 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 7 ] +* delG0f = -4568.686 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 373.132 cal/(mol*K) [reported] +* Cp coefficients [source: 89db 7 units: cal] +* T**0 = 0.14270580E+02 +* T**1 = 0.15291340E+01 +* T**-2 = 0.31096100E+06 +* T**2 = -0.11031500E-02 +* Tlimit = 76.85C ++-------------------------------------------------------------------- +Clinoptilolite-K K3.467Al3.45Fe.017Si14.533O36:10.922H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1410.497 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 0.0170 Fe 21.8440 H + 3.4670 K 46.9220 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-K -13.8680 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 K+ 14.5330 SiO2(aq) + 17.8560 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.5526 -10.9485 -10.8978 -12.0984 + -13.8458 -15.5416 -17.2944 -19.3619 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 7 ] +* delG0f = -4558.181 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 360.727 cal/(mol*K) [reported] +* Cp coefficients [source: 89db 7 units: cal] +* T**0 = 0.19003040E+02 +* T**1 = 0.15302650E+01 +* T**-2 = 0.15841300E+06 +* T**2 = -0.11031500E-02 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Clinoptilolite-NH4 (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1337.483 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 0.0170 Fe 35.7120 H + 3.4670 N 46.9220 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-NH4 -10.4010 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 NH3(aq) 14.5330 SiO2(aq) + 17.8560 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -42.4791 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 89db 7 ] +* delG0f = -4389.269 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Clinoptilolite-Na Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1354.649 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 0.0170 Fe 21.8440 H + 3.4670 Na 46.9220 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-Na -13.8680 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 Na+ 14.5330 SiO2(aq) + 17.8560 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.6710 -7.1363 -8.2433 -10.4116 + -13.0052 -15.2793 -17.4355 -19.7958 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 7 ] +* delG0f = -4535.926 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 360.220 cal/(mol*K) [reported] +* Cp coefficients [source: 89db 7 units: cal] +* T**0 = 0.18552330E+02 +* T**1 = 0.15237470E+01 +* T**-2 = -0.19002000E+06 +* T**2 = -0.11031500E-02 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Clinoptilolite-Sr Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1426.833 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 0.0170 Fe 21.8440 H + 46.9220 O 14.5330 Si 1.7335 Sr +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-Sr -13.8680 H+ + 0.0170 Fe+++ 1.7335 Sr++ + 3.4500 Al+++ 14.5330 SiO2(aq) + 17.8560 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.6178 -7.1491 -9.5692 -13.0447 + -17.0601 -20.5851 -23.8700 -27.2714 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 7 ] +* delG0f = -4552.547 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 353.778 cal/(mol*K) [reported] +* Cp coefficients [source: 89db 7 units: cal] +* T**0 = 0.83073450E+01 +* T**1 = 0.15172120E+01 +* T**-2 = -0.28025000E+04 +* T**2 = -0.11031500E-02 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Clinoptilolite-dehy Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F + sp.type = solid +* EQ3/6 = com, alt + revised = 26-jan-1990 +* mol.wt. = 1166.635 g/mol + V0PrTr = 544.700 cm**3/mol [source: 89db7 ] +**** + 11 element(s): + 3.4500 Al 0.0620 Ba 0.7610 Ca + 0.0170 Fe 0.5430 K 0.1240 Mg + 0.0020 Mn 0.9540 Na 36.0000 O + 14.5330 Si 0.0360 Sr +**** + 13 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-dehy -13.8680 H+ + 0.0020 Mn++ 0.0170 Fe+++ + 0.0360 Sr++ 0.0620 Ba++ + 0.1240 Mg++ 0.5430 K+ + 0.7610 Ca++ 0.9540 Na+ + 3.4500 Al+++ 6.9340 H2O + 14.5330 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.7223 25.8490 19.5345 12.4550 + 4.8765 -1.4370 -6.9226 -12.0619 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 6 ] +* delG0f = -16227.300 kj/mol [reported] +* delG0f = -16227.300 kj/mol [calculated] +* delH0f = -17210.200 kj/mol [reported] +* S0PrTr = 893.310 j/(mol*K) [reported] +* Cp coefficients [source: 89db 6 units: jou] +* T**0 = -0.47807000E+03 +* T**1 = 0.69104000E+01 +* T**2 = -0.90309000E-02 +* T**3 = 0.39018000E-05 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Clinoptilolite-dehy-Ca Ca1.7335Al3.45Fe.017Si14.533O36 + sp.type = solid ideal +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1147.656 g/mol + V0PrTr = 544.700 cm**3/mol [source: 89db7 ] +**** + 5 element(s): + 3.4500 Al 1.7335 Ca 0.0170 Fe + 36.0000 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-dehy-Ca -13.8680 H+ + 0.0170 Fe+++ 1.7335 Ca++ + 3.4500 Al+++ 6.9340 H2O + 14.5330 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 32.3369 28.6255 21.3266 13.3140 + 4.7698 -2.3547 -8.5439 -14.3122 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 7 ] +* delG0f = -3880.022 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 207.756 cal/(mol*K) [reported] +* Cp coefficients [source: 89db 7 units: cal] +* T**0 = -0.11910200E+03 +* T**1 = 0.16476220E+01 +* T**-2 = 0.40535000E+05 +* T**2 = -0.21584400E-02 +* T**3 = 0.93255000E-06 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Clinoptilolite-dehy-Cs Cs3.467Al3.45Fe.017Si14.533O36 + sp.type = solid ideal +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1538.964 g/mol + V0PrTr = 544.700 cm**3/mol [source: 89db7 ] +**** + 5 element(s): + 3.4500 Al 3.4670 Cs 0.0170 Fe + 36.0000 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-dehy-Cs -13.8680 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 Cs+ 6.9340 H2O + 14.5330 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.6226 22.5771 18.2880 13.0175 + 7.2015 2.2871 -2.0353 -6.1576 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 7 ] +* delG0f = -3900.928 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 237.007 cal/(mol*K) [reported] +* Cp coefficients [source: 89db 7 units: cal] +* T**0 = -0.11197800E+03 +* T**1 = 0.16596140E+01 +* T**-2 = 0.31096100E+06 +* T**2 = -0.21584400E-02 +* T**3 = 0.93255000E-06 +* Tlimit = 76.85C ++-------------------------------------------------------------------- +Clinoptilolite-dehy-K K3.467Al3.45Fe.017Si14.533O36 + sp.type = solid ideal +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1213.734 g/mol + V0PrTr = 544.700 cm**3/mol [source: 89db7 ] +**** + 5 element(s): + 3.4500 Al 0.0170 Fe 3.4670 K + 36.0000 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-dehy-K -13.8680 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 K+ 6.9340 H2O + 14.5330 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 26.1862 24.6865 19.9340 14.2654 + 8.0648 2.8410 -1.7452 -6.1079 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 7 ] +* delG0f = -3890.423 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 222.230 cal/(mol*K) [reported] +* Cp coefficients [source: 89db 7 units: cal] +* T**0 = -0.10724500E+03 +* T**1 = 0.16607450E+01 +* T**-2 = 0.15841300E+06 +* T**2 = -0.21584400E-02 +* T**3 = 0.93255000E-06 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Clinoptilolite-dehy-NH4 (NH4)3.467Al3.45Fe.017Si14.533O36 + sp.type = solid ideal +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1140.720 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 0.0170 Fe 13.8680 H + 3.4670 N 36.0000 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-dehy-NH4 -10.4010 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 NH3(aq) 6.9340 H2O + 14.5330 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.8441 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 89db 7 ] +* delG0f = -3721.511 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Clinoptilolite-dehy-Na Na3.467Al3.45Fe.017Si14.533O36 + sp.type = solid ideal +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1157.886 g/mol + V0PrTr = 544.700 cm**3/mol [source: 89db7 ] +**** + 5 element(s): + 3.4500 Al 0.0170 Fe 3.4670 Na + 36.0000 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-dehy-Na -13.8680 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 Na+ 6.9340 H2O + 14.5330 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 31.0253 28.4987 22.6373 16.0456 + 9.0427 3.2752 -1.6865 -6.3189 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 7 ] +* delG0f = -3868.168 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 219.596 cal/(mol*K) [reported] +* Cp coefficients [source: 89db 7 units: cal] +* T**0 = -0.10769600E+03 +* T**1 = 0.16542270E+01 +* T**-2 = -0.19002000E+06 +* T**2 = -0.21584400E-02 +* T**3 = 0.93255000E-06 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Clinoptilolite-dehy-Sr Sr1.7335Al3.45Fe.017Si14.533O36 + sp.type = solid ideal +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1230.070 g/mol + V0PrTr = 544.700 cm**3/mol [source: 89db7 ] +**** + 5 element(s): + 3.4500 Al 0.0170 Fe 36.0000 O + 14.5330 Si 1.7335 Sr +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-dehy-Sr -13.8680 H+ + 0.0170 Fe+++ 1.7335 Sr++ + 3.4500 Al+++ 6.9340 H2O + 14.5330 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 32.0659 28.4859 21.3259 13.4401 + 5.0284 -1.9799 -8.0619 -13.7286 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 7 ] +* delG0f = -3884.789 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 212.526 cal/(mol*K) [reported] +* Cp coefficients [source: 89db 7 units: cal] +* T**0 = -0.11794100E+03 +* T**1 = 0.16476920E+01 +* T**-2 = -0.28025000E+04 +* T**2 = -0.21584400E-02 +* T**3 = 0.93255000E-06 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Clinoptilolite-hy-Ca Ca1.7335Al3.45Fe.017Si14.533036 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1357.444 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 1.7335 Ca 0.0170 Fe + 23.2900 H 47.6450 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-hy-Ca -13.8680 H+ + 0.0170 Fe+++ 1.7335 Ca++ + 3.4500 Al+++ 14.5330 SiO2(aq) + 18.5790 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.4813 -7.0108 -9.4109 -12.8627 + -16.8587 -20.3787 -23.6738 -27.0990 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: viani ] +* delG0f = -4588.767 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 354.317 cal/(mol*K) [reported] +* Cp coefficients [source: viani units: cal] +* T**0 = 0.15503060E+02 +* T**1 = 0.15085060E+01 +* T**-2 = 0.40535000E+05 +* T**2 = -0.10332900E-02 +* T**3 = -0.61731200E-07 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Clinoptilolite-hy-Cs Cs3.467Al3.45Fe.017Si14.533036 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1651.199 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 3.4670 Cs 0.0170 Fe + 12.4600 H 42.2300 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-hy-Cs -13.8680 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 Cs+ 13.1640 H2O + 14.5330 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -15.3490 -13.0621 -13.4727 -15.1549 + -17.4083 -19.5055 -21.5633 -23.8449 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: viani ] +* delG0f = -4302.713 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 336.479 cal/(mol*K) [reported] +* Cp coefficients [source: viani units: cal] +* T**0 = -0.39964200E+02 +* T**1 = 0.15851850E+01 +* T**-2 = 0.31096100E+06 +* T**2 = -0.15564900E-02 +* T**3 = 0.40061200E-06 +* Tlimit = 76.85C ++-------------------------------------------------------------------- +Clinoptilolite-hy-K K3.467Al3.45Fe.017Si14.533036 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1348.831 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 0.0170 Fe 14.9980 H + 3.4670 K 43.4990 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-hy-K -13.8680 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 K+ 14.4330 H2O + 14.5330 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.9626 -10.9523 -11.6117 -13.4865 + -15.9157 -18.1552 -20.3434 -22.7593 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: viani ] +* delG0f = -4364.144 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 333.809 cal/(mol*K) [reported] +* Cp coefficients [source: viani units: cal] +* T**0 = -0.20563400E+02 +* T**1 = 0.15711570E+01 +* T**-2 = 0.15841300E+06 +* T**2 = -0.14338800E-02 +* T**3 = 0.29226300E-06 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Clinoptilolite-hy-Na Na3.467Al3.45Fe.017Si14.533036 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1353.838 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 0.0170 Fe 21.7540 H + 3.4670 Na 46.8770 O 14.5330 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-hy-Na -13.8680 H+ + 0.0170 Fe+++ 3.4500 Al+++ + 3.4670 Na+ 14.5330 SiO2(aq) + 17.8110 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.6662 -7.1384 -8.2539 -10.4301 + -13.0319 -15.3124 -17.4739 -19.8383 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: viani ] +* delG0f = -4533.378 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 359.835 cal/(mol*K) [reported] +* Cp coefficients [source: viani units: cal] +* T**0 = 0.18032180E+02 +* T**1 = 0.15242850E+01 +* T**-2 = -0.19002100E+06 +* T**2 = -0.11075000E-02 +* T**3 = 0.38421900E-08 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Clinoptilolite-hy-Sr Sr1.7335Al3.45Fe.017Si14.533036 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1480.356 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 3.4500 Al 0.0170 Fe 27.7860 H + 49.8930 O 14.5330 Si 1.7335 Sr +**** + 7 species in aqueous dissociation reaction: + -1.0000 Clinoptilolite-hy-Sr -13.8680 H+ + 0.0170 Fe+++ 1.7335 Sr++ + 3.4500 Al+++ 14.5330 SiO2(aq) + 20.8270 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.1600 -7.1498 -8.9234 -11.7863 + -15.1831 -18.2148 -21.1046 -24.1894 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: viani ] +* delG0f = -4720.967 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 375.852 cal/(mol*K) [reported] +* Cp coefficients [source: viani units: cal] +* T**0 = 0.42649130E+02 +* T**1 = 0.14817210E+01 +* T**-2 = -0.28025000E+04 +* T**2 = -0.81609200E-03 +* T**3 = -0.25367000E-06 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Clinozoisite Ca2Al3Si3O12(OH) + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 454.357 g/mol + V0PrTr = 136.200 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 3.0000 Al 2.0000 Ca 1.0000 H + 13.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Clinozoisite -13.0000 H+ + 2.0000 Ca++ 3.0000 Al+++ + 3.0000 SiO2(aq) 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 50.2342 43.2569 34.5540 26.2792 + 17.8766 10.9486 4.9262 -0.6258 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1549.240 kcal/mol [reported] +* delH0f = -1643.781 kcal/mol [reported] +* S0PrTr = 70.640 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10611800E+03 +* T**1 = 0.25214000E-01 +* T**-2 = -0.27145000E+07 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Cobalt Co + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 13-jul-1990 +* mol.wt. = 58.933 g/mol + V0PrTr = 6.670 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Co +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cobalt -2.0000 H+ + -0.5000 O2(g) 1.0000 Co++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 56.5922 51.0816 44.7545 38.9850 + 33.3074 28.8109 25.1311 22.0224 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Cobalt +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 30.040 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.41844000E-01 +* T**-.5 = 0.26875000E+03 +* T**-2 = -0.15646000E+06 +* T**2 = -0.16498000E-04 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Co(NO3)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 07-jun-1984 +* mol.wt. = 182.943 g/mol + V0PrTr = 61.270 cm**3/mol [source: 73don ] +**** + 3 element(s): + 1.0000 Co 2.0000 N 6.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Co(NO3)2 1.0000 Co++ + 2.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 65gar/chr ] +* delG0f = -55.100 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Co(OH)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-feb-1990 +* mol.wt. = 92.948 g/mol + V0PrTr = 24.740 cm**3/mol [source: 73don ] +**** + 3 element(s): + 1.0000 Co 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co(OH)2 -2.0000 H+ + 1.0000 Co++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 12.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* 1.0000 Co(OH)2 -2.0000 H2O +* -1.0000 Co++ 2.0000 H+ +* ref-state data: +* logK = -12.300 [source: 76bae/mes] +* delG0f = -109.595 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Co2SiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 11-jul-1990 +* mol.wt. = 209.950 g/mol + V0PrTr = 44.520 cm**3/mol [source: 67rob/bet] +**** + 3 element(s): + 2.0000 Co 4.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Co2SiO4 -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 Co++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.9905 6.6808 4.9728 3.3411 + 1.7064 0.3817 -0.7641 -1.8465 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = N/A +* delG0f = -329.451 kcal/mol [calculated] +* delH0f = -353.011 kcal/mol [reported] +* S0PrTr = 37.900 cal/(mol*K) [reported] +* Cp coefficients [source: 74nau/ryz units: cal] +* T**0 = 0.32100000E+02 ++-------------------------------------------------------------------- +Co3(AsO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-apr-1990 +* mol.wt. = 454.638 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 As 3.0000 Co 8.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co3(AsO4)2 -4.0000 H+ + 2.0000 H2AsO4- 3.0000 Co++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.5318 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1620.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Co3(PO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 06-jun-1984 +* mol.wt. = 366.742 g/mol + V0PrTr = 141.760 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 3.0000 Co 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Co3(PO4)2 -2.0000 H+ + 2.0000 HPO4-- 3.0000 Co++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.0123 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2398.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CoCl2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 129.839 g/mol + V0PrTr = 38.690 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 Cl 1.0000 Co +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoCl2 1.0000 Co++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.4567 8.2641 6.6971 5.0667 + 3.2001 1.4279 -0.3648 -2.3566 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -269.800 kj/mol [reported] +* delG0f = -269.800 kj/mol [calculated] +* delH0f = -312.500 kj/mol [reported] +* S0PrTr = 109.160 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.14410000E+02 +* T**1 = 0.14600000E-01 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +CoCl2:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 07-jun-1984 +* mol.wt. = 165.869 g/mol + V0PrTr = 66.610 cm**3/mol [source: 73don ] +**** + 4 element(s): + 2.0000 Cl 1.0000 Co 4.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CoCl2:2H2O 1.0000 Co++ + 2.0000 Cl- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.2852 4.6661 3.8833 3.1143 + 2.2691 1.4591 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -764.700 kj/mol [reported] +* delG0f = -764.700 kj/mol [calculated] +* delH0f = -923.000 kj/mol [reported] +* S0PrTr = 188.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CoCl2:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 07-jun-1984 +* mol.wt. = 237.930 g/mol + V0PrTr = 123.660 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 2.0000 Cl 1.0000 Co 12.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CoCl2:6H2O 1.0000 Co++ + 2.0000 Cl- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.4999 2.6033 2.8150 3.1437 + 3.6029 4.0226 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1725.200 kj/mol [reported] +* delG0f = -1725.200 kj/mol [calculated] +* delH0f = -2115.400 kj/mol [reported] +* S0PrTr = 343.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CoF2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 96.930 g/mol + V0PrTr = 21.730 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Co 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoF2 1.0000 Co++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.6257 -5.1343 -5.9008 -6.7741 + -7.8640 -9.0005 -10.2672 -11.8209 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -647.200 kj/mol [reported] +* delG0f = -647.200 kj/mol [calculated] +* delH0f = -692.000 kj/mol [reported] +* S0PrTr = 81.960 j/(mol*K) [reported] +* Cp coefficients [source: 85cha/dav units: jou] +* T**0 = 0.68909000E+02 ++-------------------------------------------------------------------- +CoF3 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 115.928 g/mol + V0PrTr = 29.880 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Co 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoF3 1.0000 Co+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.4400 -4.9558 -7.0104 -9.1880 + -11.7283 -14.1982 -16.7645 -19.6815 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = -176.781 kcal/mol [calculated] +* delH0f = -193.800 kcal/mol [reported] +* S0PrTr = 22.800 cal/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.20550000E+02 +* T**1 = 0.58300000E-02 +* T**-2 = -0.61000000E+05 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +CoFe2O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 13-jun-1990 +* mol.wt. = 234.625 g/mol + V0PrTr = 44.000 cm**3/mol [source: 73don ] +**** + 3 element(s): + 1.0000 Co 2.0000 Fe 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CoFe2O4 -8.0000 H+ + 1.0000 Co++ 2.0000 Fe+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.4025 0.8729 -2.1279 -4.9392 + -7.8309 -10.3092 -12.5934 -14.8474 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 74nau/ryz ] +* delG0f = -246.800 kcal/mol [reported] +* delG0f = -246.800 kcal/mol [calculated] +* delH0f = -272.400 kcal/mol [reported] +* S0PrTr = 32.200 cal/(mol*K) [reported] +* Cp coefficients [source: 74nau/ryz units: cal] +* T**0 = 0.30470000E+02 +* T**1 = 0.31570000E-01 +* T**-2 = -0.30100000E+06 +* Tlimit = 499.85C ++-------------------------------------------------------------------- +CoHPO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 06-jun-1984 +* mol.wt. = 154.913 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Co 1.0000 H 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoHPO4 1.0000 Co++ + 1.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.7223 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1181.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CoO + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 74.933 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Co 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CoO -2.0000 H+ + 1.0000 Co++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.2519 13.5553 11.6061 9.8298 + 8.0979 6.7447 5.6682 4.8026 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -214.200 kj/mol [reported] +* delG0f = -214.200 kj/mol [calculated] +* delH0f = -237.940 kj/mol [reported] +* S0PrTr = 52.970 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.30468000E+02 +* T**1 = 0.29459000E-01 +* T**-.5 = 0.19317000E+04 +* T**-2 = -0.41658000E+07 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +CoS + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 90.999 g/mol + V0PrTr = 22.910 cm**3/mol [source: 67rob/bet] +**** + 2 element(s): + 1.0000 Co 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 CoS -1.0000 H+ + 1.0000 Co++ 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.5790 -7.3740 -7.2355 -7.2008 + -7.2910 -7.5146 -7.8897 -8.4844 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 74nau/ryz ] +* delG0f = -20.200 kcal/mol [reported] +* delG0f = -20.200 kcal/mol [calculated] +* delH0f = -19.800 kcal/mol [reported] +* S0PrTr = 14.900 cal/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.10600000E+02 +* T**1 = 0.25100000E-02 +* Tlimit = 1099.85C ++-------------------------------------------------------------------- +CoSO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 154.997 g/mol + V0PrTr = 41.780 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Co 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoSO4 1.0000 Co++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.0754 2.8996 1.3074 -0.3788 + -2.3303 -4.1945 -6.0826 -8.1726 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -782.300 kj/mol [reported] +* delG0f = -782.300 kj/mol [calculated] +* delH0f = -888.300 kj/mol [reported] +* S0PrTr = 118.000 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.30090000E+02 +* T**1 = 0.99100000E-02 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +CoSO4.3Co(OH)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 06-jun-1984 +* mol.wt. = 433.840 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 4.0000 Co 6.0000 H 10.0000 O + 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 CoSO4.3Co(OH)2 -6.0000 H+ + 1.0000 SO4-- 4.0000 Co++ + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 39.2904 33.2193 26.2732 20.0287 + 13.9747 9.1766 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2195.500 kj/mol [reported] +* delG0f = -2195.500 kj/mol [calculated] +* delH0f = -2477.800 kj/mol [reported] +* S0PrTr = 623.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CoSO4:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 263.088 g/mol + V0PrTr = 130.300 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Co 12.0000 H 10.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 CoSO4:6H2O 1.0000 Co++ + 1.0000 SO4-- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.4190 -2.3512 -2.3856 -2.4992 + -2.7234 -3.0609 -3.5751 -4.4087 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -2235.360 kj/mol [reported] +* delG0f = -2235.360 kj/mol [calculated] +* delH0f = -2683.600 kj/mol [reported] +* S0PrTr = 367.610 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.35338000E+03 ++-------------------------------------------------------------------- +CoSO4:H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 07-jun-1984 +* mol.wt. = 173.012 g/mol + V0PrTr = 56.260 cm**3/mol [source: 90cr ] +**** + 4 element(s): + 1.0000 Co 2.0000 H 5.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 CoSO4:H2O 1.0000 Co++ + 1.0000 H2O 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.4258 -1.2111 -2.2382 -3.2730 + -4.4229 -5.5108 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -249.270 kcal/mol [reported] +* delG0f = -249.270 kcal/mol [calculated] +* delH0f = -286.980 kcal/mol [reported] +* S0PrTr = 42.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CoSeO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 185.891 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Co 3.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoSeO3 1.0000 Co++ + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.0800 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 CoSeO3 1.0000 Co++ +* 1.0000 SeO3-- +* ref-state data: +* logK = -7.080 [source: 76smi/mar] +* delG0f = -111.059 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CoWO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 07-mar-1988 +* mol.wt. = 306.781 g/mol + V0PrTr = 36.430 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Co 4.0000 O 1.0000 W +**** + 3 species in aqueous dissociation reaction: + -1.0000 CoWO4 1.0000 Co++ + 1.0000 WO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.5500 -12.2779 -12.0870 -12.0225 + -12.1144 -12.3926 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -248.900 kcal/mol [reported] +* delG0f = -248.900 kcal/mol [calculated] +* delH0f = -274.200 kcal/mol [reported] +* S0PrTr = 28.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Coesite SiO2 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 60.084 g/mol + V0PrTr = 20.641 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 O 1.0000 Si +**** + 2 species in aqueous dissociation reaction: + -1.0000 Coesite 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.7523 -3.1893 -2.7429 -2.4198 + -2.1310 -1.9047 -1.7169 -1.5646 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -203.541 kcal/mol [reported] +* delH0f = -216.614 kcal/mol [reported] +* S0PrTr = 9.650 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11000000E+02 +* T**1 = 0.82000000E-02 +* T**-2 = -0.27000000E+06 +* Tlimit = 574.85C ++-------------------------------------------------------------------- +Coffinite USiO4 + sp.type = solid idealized +* EQ3/6 = com, alt, nea + revised = 06-jul-1993 +* mol.wt. = 330.112 g/mol + V0PrTr = 46.120 cm**3/mol [source: 82hem ] +**** + 3 element(s): + 4.0000 O 1.0000 Si 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Coffinite -4.0000 H+ + 1.0000 SiO2(aq) 1.0000 U++++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.3243 -8.0530 -8.9873 -9.8280 + -10.5801 -11.0729 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1883.600 kj/mol [reported] +* delG0f = -1883.600 kj/mol [calculated] +* delH0f = -1991.326 kj/mol [reported] +* S0PrTr = 118.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Colemanite Ca2B6O11:5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 07-dec-1983 +* mol.wt. = 411.092 g/mol + V0PrTr = 169.910 cm**3/mol [source: 67rob/bet] +**** + 4 element(s): + 6.0000 B 2.0000 Ca 10.0000 H + 16.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Colemanite -4.0000 H+ + -2.0000 H2O 2.0000 Ca++ + 6.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 21.5148 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 77bas ] +* delG0f = -1510.753 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cordierite_anhyd Mg2Al4Si5O18 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 584.953 g/mol + V0PrTr = 233.220 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 4.0000 Al 2.0000 Mg 18.0000 O + 5.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Cordierite_anhyd -16.0000 H+ + 2.0000 Mg++ 4.0000 Al+++ + 5.0000 SiO2(aq) 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 61.7546 52.3035 40.3258 28.8800 + 17.2705 7.7484 -0.4623 -7.9526 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -2061.279 kcal/mol [reported] +* delH0f = -2183.199 kcal/mol [reported] +* S0PrTr = 97.330 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.14383000E+03 +* T**1 = 0.25800000E-01 +* T**-2 = -0.38600000E+07 +* Tlimit = 1426.85C ++-------------------------------------------------------------------- +Cordierite_hydr Mg2Al4Si5O18:H2O + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 602.968 g/mol + V0PrTr = 241.220 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 4.0000 Al 2.0000 H 2.0000 Mg + 19.0000 O 5.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Cordierite_hydr -16.0000 H+ + 2.0000 Mg++ 4.0000 Al+++ + 5.0000 SiO2(aq) 9.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 59.0012 49.8235 38.1750 27.0471 + 15.7709 6.5303 -1.4374 -8.7138 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -2121.350 kcal/mol [reported] +* delH0f = -2255.676 kcal/mol [reported] +* S0PrTr = 111.430 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.15523000E+03 +* T**1 = 0.25800000E-01 +* T**-2 = -0.38600000E+07 +* Tlimit = 1426.85C ++-------------------------------------------------------------------- +Corkite PbFe3(PO4)(SO4)(OH)6 + sp.type = solid +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 667.820 g/mol + V0PrTr = 151.090 cm**3/mol [source: 86jen ] +**** + 6 element(s): + 3.0000 Fe 6.0000 H 14.0000 O + 1.0000 P 1.0000 Pb 1.0000 S +**** + 7 species in aqueous dissociation reaction: + -1.0000 Corkite -7.0000 H+ + 1.0000 HPO4-- 1.0000 Pb++ + 1.0000 SO4-- 3.0000 Fe+++ + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.7951 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 78ric/nri ] +* delG0f = -3388.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Corundum Al2O3 + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 10-jan-1993 +* mol.wt. = 101.961 g/mol + V0PrTr = 25.575 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 Al 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Corundum -6.0000 H+ + 2.0000 Al+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 22.3407 18.3121 13.3851 8.5405 + 3.3044 -1.3281 -5.5872 -9.6296 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -378.167 kcal/mol [reported] +* delH0f = -400.500 kcal/mol [reported] +* S0PrTr = 12.170 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cotunnite PbCl2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 29-sep-1996 +* mol.wt. = 278.105 g/mol + V0PrTr = 47.090 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 2.0000 Cl 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Cotunnite 1.0000 Pb++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.3312 -4.8406 -4.4427 -4.2365 + -4.2383 -4.4813 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -314.100 kj/mol [reported] +* delG0f = -314.100 kj/mol [calculated] +* delH0f = -359.410 kj/mol [reported] +* S0PrTr = 136.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Covellite CuS + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 95.612 g/mol + V0PrTr = 20.420 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Cu 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Covellite -1.0000 H+ + 1.0000 Cu++ 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -24.5011 -22.8310 -20.9972 -19.4006 + -17.9380 -16.9235 -16.2867 -16.0380 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -12.612 kcal/mol [reported] +* delH0f = -12.500 kcal/mol [reported] +* S0PrTr = 15.900 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10600000E+02 +* T**1 = 0.26400000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 999.85C ++-------------------------------------------------------------------- +Chromium Cr + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 51.996 g/mol + V0PrTr = 7.231 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Cr +**** + 5 species in aqueous dissociation reaction: + -1.0000 Chromium -3.0000 H+ + -0.7500 O2(g) 1.0000 Cr+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 107.2194 96.5046 84.2493 73.1068 + 62.1908 53.6326 46.7403 41.0725 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Chromium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 23.640 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.13869000E-01 +* T**-.5 = 0.49535000E+03 +* T**-2 = -0.86742000E+06 +* T**2 = 0.34687000E-05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +CrCl3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 16-jul-1990 +* mol.wt. = 158.354 g/mol + V0PrTr = 57.380 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 3.0000 Cl 1.0000 Cr +**** + 3 species in aqueous dissociation reaction: + -1.0000 CrCl3 1.0000 Cr+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.8120 17.9728 14.4711 11.0206 + 7.2945 3.9987 0.9005 -2.2849 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -486.100 kj/mol [reported] +* delG0f = -486.357 kj/mol [calculated] +* delH0f = -556.500 kj/mol [reported] +* S0PrTr = 123.000 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.19440000E+02 +* T**1 = 0.70300000E-02 +* Tlimit = 1026.85C ++-------------------------------------------------------------------- +CrF3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 108.991 g/mol + V0PrTr = 28.680 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Cr 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CrF3 1.0000 Cr+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.2923 -8.5713 -10.2605 -12.0208 + -14.0440 -15.9723 -17.9578 -20.2301 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 76del/hal ] +* delG0f = N/A +* delG0f = -260.338 kcal/mol [calculated] +* delH0f = -277.008 kcal/mol [reported] +* S0PrTr = 22.440 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.16400000E+02 +* T**1 = 0.82000000E-02 +* Tlimit = 1099.85C ++-------------------------------------------------------------------- +CrF4 + sp.type = solid +* EQ3/6 = com, alt + revised = 02-jul-1984 +* mol.wt. = 127.990 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Cr 4.0000 F +**** + 6 species in aqueous dissociation reaction: + -1.0000 CrF4 -2.0000 H2O + 0.5000 Cr++ 0.5000 CrO4-- + 4.0000 F- 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.9171 -12.3132 -13.1668 -14.3349 + -15.9672 -17.7939 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = -277.000 kcal/mol [reported] +* delG0f = -277.253 kcal/mol [calculated] +* delH0f = -298.000 kcal/mol [reported] +* S0PrTr = 33.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CrI3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1984 +* mol.wt. = 432.710 g/mol + V0PrTr = 88.040 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Cr 3.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 CrI3 1.0000 Cr+++ + 3.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.8080 25.6112 21.7568 18.0463 + 14.1394 10.7731 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = N/A +* delG0f = -48.914 kcal/mol [calculated] +* delH0f = -49.000 kcal/mol [reported] +* S0PrTr = 47.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CrO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 01-jul-1984 +* mol.wt. = 83.995 g/mol + V0PrTr = 16.950 cm**3/mol [source: 73don ] +**** + 2 element(s): + 1.0000 Cr 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 CrO2 0.5000 Cr++ + 0.5000 CrO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -20.5392 -19.1332 -17.5828 -16.2284 + -14.9784 -14.0859 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = -131.000 kcal/mol [reported] +* delG0f = -130.572 kcal/mol [calculated] +* delH0f = -143.000 kcal/mol [reported] +* S0PrTr = 13.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CrO3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-may-1990 +* mol.wt. = 99.994 g/mol + V0PrTr = 35.140 cm**3/mol [source: 73don ] +**** + 2 element(s): + 1.0000 Cr 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CrO3 -1.0000 H2O + 1.0000 CrO4-- 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.5201 -3.5221 -3.7422 -4.1645 + -4.8554 -5.6928 -6.6966 -7.9751 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 76del/hal ] +* delG0f = -122.000 kcal/mol [reported] +* delG0f = -122.057 kcal/mol [calculated] +* delH0f = -140.900 kcal/mol [reported] +* S0PrTr = 16.000 cal/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.19730000E+02 +* T**1 = 0.51800000E-02 +* T**-2 = -0.41800000E+06 +* Tlimit = 184.85C ++-------------------------------------------------------------------- +CrS + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 84.062 g/mol + V0PrTr = 17.330 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Cr 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 CrS -1.0000 H+ + 1.0000 Cr++ 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.2374 -0.6304 -1.1496 -1.6973 + -2.3413 -2.9468 -3.6064 -4.3480 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 76del/hal ] +* delG0f = -33.000 kcal/mol [reported] +* delG0f = -33.000 kcal/mol [calculated] +* delH0f = -32.000 kcal/mol [reported] +* S0PrTr = 17.000 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.78500000E+01 +* T**1 = 0.11167000E-01 +* Tlimit = 176.85C +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.12343000E+02 +* T**1 = 0.11720000E-02 +* Tlimit = 1566.85C ++-------------------------------------------------------------------- +Cristobalite(alpha) SiO2 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 60.084 g/mol + V0PrTr = 25.740 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 O 1.0000 Si +**** + 2 species in aqueous dissociation reaction: + -1.0000 Cristobalite(alpha) 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.0213 -3.4488 -2.9921 -2.6605 + -2.3644 -2.1326 -1.9402 -1.7832 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -203.895 kcal/mol [reported] +* delH0f = -216.755 kcal/mol [reported] +* S0PrTr = 10.372 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.13980000E+02 +* T**1 = 0.33400000E-02 +* T**-2 = -0.38100000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Cristobalite(beta) SiO2 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 06-jul-1994 +* mol.wt. = 60.084 g/mol + V0PrTr = 27.380 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 O 1.0000 Si +**** + 2 species in aqueous dissociation reaction: + -1.0000 Cristobalite(beta) 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.5013 -3.0053 -2.6268 -2.3583 + -2.1179 -1.9264 -1.7646 -1.6319 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -203.290 kcal/mol [reported] +* delH0f = -215.675 kcal/mol [reported] +* S0PrTr = 11.963 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.17390000E+02 +* T**1 = 0.31000000E-03 +* T**-2 = -0.98900000E+06 +* Tlimit = 1726.85C ++-------------------------------------------------------------------- +Crocoite PbCrO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1984 +* mol.wt. = 323.194 g/mol + V0PrTr = 52.810 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Cr 4.0000 O 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Crocoite 1.0000 CrO4-- + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.5728 -12.7177 -11.9038 -11.3102 + -10.9165 -10.8340 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = -197.000 kcal/mol [reported] +* delH0f = -222.000 kcal/mol [reported] +* S0PrTr = 500.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Cronstedtite-7A Fe2Fe2SiO5(OH)4 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 399.500 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 4.0000 Fe 4.0000 H 9.0000 O + 1.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Cronstedtite-7A -10.0000 H+ + 1.0000 SiO2(aq) 2.0000 Fe++ + 2.0000 Fe+++ 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.0349 16.2603 11.6512 7.3152 + 2.9334 -0.6918 -3.8740 -6.8513 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -625.801 kcal/mol [reported] +* delG0f = -625.801 kcal/mol [calculated] +* delH0f = -697.360 kcal/mol [reported] +* S0PrTr = 73.500 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del units: cal] +* T**0 = 0.84790000E+02 +* T**1 = 0.41840000E-01 +* T**-2 = -0.12476000E+07 +* Tlimit = 676.85C ++-------------------------------------------------------------------- +Cesium Cs + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 21-may-1990 +* mol.wt. = 132.905 g/mol + V0PrTr = 69.730 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Cs +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cesium -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Cs+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 78.2909 71.8741 64.4914 57.7492 + 51.1228 45.9160 41.6128 38.1095 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Cesium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 85.230 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.32180000E+02 +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = -0.92360000E-01 +* T**-.5 = 0.13549000E+04 +* T**-2 = -0.13896000E+07 +* T**2 = 0.86400000E-04 +* Tlimit = 668.85C ++-------------------------------------------------------------------- +Cs2NaAmCl6 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 744.517 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Am 6.0000 Cl 2.0000 Cs + 1.0000 Na +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cs2NaAmCl6 1.0000 Am+++ + 1.0000 Na+ 2.0000 Cs+ + 6.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.4852 11.7089 10.3928 8.7815 + 6.6769 4.4327 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 95sil/bid ] +* delG0f = -2164.816 kj/mol [reported] +* delG0f = -2164.816 kj/mol [calculated] +* delH0f = -2315.800 kj/mol [reported] +* S0PrTr = 440.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cs2U2O7 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 853.864 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Cs 7.0000 O 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cs2U2O7 -6.0000 H+ + 2.0000 Cs+ 2.0000 UO2++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 34.0887 31.0263 27.4984 24.2829 + 21.1409 18.7167 16.8196 15.3309 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -3022.880 kj/mol [reported] +* delG0f = -3022.881 kj/mol [calculated] +* delH0f = -3220.000 kj/mol [reported] +* S0PrTr = 327.750 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.23120000E+03 ++-------------------------------------------------------------------- +Cs2U4O12 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 1409.919 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Cs 12.0000 O 4.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 Cs2U4O12 -8.0000 H+ + 2.0000 Cs+ 2.0000 UO2+ + 2.0000 UO2++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.7640 18.9460 15.7289 12.8592 + 10.1257 8.0928 6.5795 5.4641 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -5251.058 kj/mol [reported] +* delG0f = -5251.059 kj/mol [calculated] +* delH0f = -5571.800 kj/mol [reported] +* S0PrTr = 526.400 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.42372600E+03 +* T**1 = 0.71940500E-01 +* T**-2 = -0.54375000E+07 +* Tlimit = 624.85C ++-------------------------------------------------------------------- +Cs2UO4 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 567.837 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Cs 4.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cs2UO4 -4.0000 H+ + 1.0000 UO2++ 2.0000 Cs+ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 38.7590 35.8930 32.6184 29.6684 + 26.8325 24.6779 23.0233 21.7562 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1805.370 kj/mol [reported] +* delG0f = -1805.370 kj/mol [calculated] +* delH0f = -1928.000 kj/mol [reported] +* S0PrTr = 219.660 j/(mol*K) [reported] +* Cp coefficients [source: 82hem units: jou] +* T**0 = 0.16488100E+03 +* T**1 = 0.17023200E-01 +* T**-.5 = -0.11639000E+04 +* T**-2 = -0.15285100E+07 +* Tlimit = 787.85C ++-------------------------------------------------------------------- +Copper Cu + sp.type = solid refstate +* EQ3/6 = com, alt, sup, pit + revised = 11-jul-1989 +* mol.wt. = 63.546 g/mol + V0PrTr = 7.113 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Cu +**** + 5 species in aqueous dissociation reaction: + -1.0000 Copper -2.0000 H+ + -0.5000 O2(g) 1.0000 Cu++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 33.5942 30.0626 26.0211 22.3532 + 18.7607 15.9235 13.5981 11.6173 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Copper +* ref-state data [source: 78hel/del ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 7.923 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.54100000E+01 +* T**1 = 0.15000000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 1083.85C ++-------------------------------------------------------------------- +Cu3(PO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-aug-1983 +* mol.wt. = 380.581 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Cu 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cu3(PO4)2 -2.0000 H+ + 2.0000 HPO4-- 3.0000 Cu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.2247 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2051.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cu3(PO4)2:3H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-apr-1992 +* mol.wt. = 434.627 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 Cu 6.0000 H 11.0000 O + 2.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cu3(PO4)2:3H2O -2.0000 H+ + 2.0000 HPO4-- 3.0000 Cu++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.4763 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Cu3(PO4)2:3H2O 2.0000 PO4--- +* 3.0000 Cu++ 3.0000 H2O +* ref-state data: +* logK = -35.120 [source: 80bal/nor] +* delG0f = -657.950 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuCl2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 134.451 g/mol + V0PrTr = 39.710 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 Cl 1.0000 Cu +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuCl2 1.0000 Cu++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.4485 3.7308 2.7650 1.7482 + 0.5631 -0.6015 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -175.700 kj/mol [reported] +* delG0f = -175.700 kj/mol [calculated] +* delH0f = -220.100 kj/mol [reported] +* S0PrTr = 108.070 j/(mol*K) [reported] ++-------------------------------------------------------------------- +CuCr2O4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1984 +* mol.wt. = 231.536 g/mol + V0PrTr = 42.740 cm**3/mol [source: 73don ] +**** + 3 element(s): + 2.0000 Cr 1.0000 Cu 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CuCr2O4 -8.0000 H+ + 1.0000 Cu++ 2.0000 Cr+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.5959 16.2174 11.3726 7.1519 + 3.2161 0.3018 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = -282.200 kcal/mol [reported] +* delG0f = -282.200 kcal/mol [calculated] +* delH0f = -307.300 kcal/mol [reported] +* S0PrTr = 33.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +CuF + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 23-sep-1980 +* mol.wt. = 82.544 g/mol + V0PrTr = 11.670 cm**3/mol [source: 73don ] +**** + 2 element(s): + 1.0000 Cu 1.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuF 1.0000 Cu+ + 1.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.0800 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 CuF 1.0000 Cu+ +* 1.0000 F- +* ref-state data: +* logK = 7.080 [source: 80bal/nor] +* delG0f = -45.731 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuF2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 101.543 g/mol + V0PrTr = 24.000 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Cu 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuF2 1.0000 Cu++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.6200 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 CuF2 1.0000 Cu++ +* 2.0000 F- +* ref-state data: +* logK = -0.620 [source: 80bal/nor] +* delG0f = -119.851 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.15076000E+02 +* T**1 = 0.59950000E-02 +* Tlimit = 769.85C ++-------------------------------------------------------------------- +CuF2:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 25-apr-1990 +* mol.wt. = 137.573 g/mol + V0PrTr = 46.950 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Cu 2.0000 F 4.0000 H + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CuF2:2H2O 1.0000 Cu++ + 2.0000 F- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.5500 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 CuF2:2H2O 1.0000 Cu++ +* 2.0000 F- 2.0000 H2O +* ref-state data: +* logK = -4.550 [source: 80bal/nor] +* delG0f = -238.588 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +CuSeO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 190.504 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cu 3.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 CuSeO3 1.0000 Cu++ + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.6767 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -348.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Cuprite Cu2O + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 08-aug-1984 +* mol.wt. = 143.091 g/mol + V0PrTr = 23.437 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 Cu 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Cuprite -2.0000 H+ + 1.0000 H2O 2.0000 Cu+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.3317 -1.9031 -1.3416 -0.7513 + -0.0860 0.5032 1.0170 1.4476 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -35.384 kcal/mol [reported] +* delH0f = -40.830 kcal/mol [reported] +* S0PrTr = 22.080 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.14080000E+02 +* T**1 = 0.58800000E-02 +* T**-2 = -0.76000000E+05 +* Tlimit = 1241.85C ++-------------------------------------------------------------------- +Daphnite-14A Fe5AlAlSi3O10(OH)8 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 713.507 g/mol + V0PrTr = 213.420 cm**3/mol [source: 78hel/del] +**** + 5 element(s): + 2.0000 Al 5.0000 Fe 8.0000 H + 18.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Daphnite-14A -16.0000 H+ + 2.0000 Al+++ 3.0000 SiO2(aq) + 5.0000 Fe++ 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 60.2452 52.2821 42.5135 33.3581 + 24.1876 16.7157 10.2648 4.3107 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1548.933 kcal/mol [reported] +* delG0f = -1548.933 kcal/mol [calculated] +* delH0f = -1692.940 kcal/mol [reported] +* S0PrTr = 142.500 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del units: cal] +* T**0 = 0.17621000E+03 +* T**1 = 0.43760000E-01 +* T**-2 = -0.33820000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Daphnite-7A Fe5AlAlSi3O10(OH)8 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 13-jul-1990 +* mol.wt. = 713.507 g/mol + V0PrTr = 221.200 cm**3/mol [source: 78hel/del] +**** + 5 element(s): + 2.0000 Al 5.0000 Fe 8.0000 H + 18.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Daphnite-7A -16.0000 H+ + 2.0000 Al+++ 3.0000 SiO2(aq) + 5.0000 Fe++ 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 63.8597 55.6554 45.6210 36.2333 + 26.8434 19.2046 12.6225 6.5623 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1544.331 kcal/mol [reported] +* delG0f = -1544.331 kcal/mol [calculated] +* delH0f = -1689.411 kcal/mol [reported] +* S0PrTr = 138.900 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del units: cal] +* T**0 = 0.17253000E+03 +* T**1 = 0.52280000E-01 +* T**-2 = -0.37230000E+07 +* Tlimit = 574.85C ++-------------------------------------------------------------------- +Dawsonite NaAlCO3(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 01-feb-1983 +* mol.wt. = 143.995 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 1.0000 Al 1.0000 C 2.0000 H + 1.0000 Na 5.0000 O +**** + 6 species in aqueous dissociation reaction: + -1.0000 Dawsonite -3.0000 H+ + 1.0000 Al+++ 1.0000 HCO3- + 1.0000 Na+ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.5675 4.3464 2.9528 1.7174 + 0.5411 -0.3950 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79rob/hem ] +* delG0f = -1785.990 kj/mol [reported] +* delG0f = -1785.990 kj/mol [calculated] +* delH0f = -1963.970 kj/mol [reported] +* S0PrTr = 132.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Delafossite CuFeO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 16-feb-1995 +* mol.wt. = 151.392 g/mol + V0PrTr = 27.520 cm**3/mol [source: 86jen ] +**** + 3 element(s): + 1.0000 Cu 1.0000 Fe 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Delafossite -4.0000 H+ + 1.0000 Cu+ 1.0000 Fe+++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.1255 -6.4172 -6.7615 -7.0719 + -7.3918 -7.6952 -8.0347 -8.4549 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 74nau/ryz ] +* delG0f = -114.300 kcal/mol [reported] +* delG0f = -114.300 kcal/mol [calculated] +* delH0f = -126.900 kcal/mol [reported] +* S0PrTr = 21.200 cal/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.23420000E+02 +* T**1 = 0.18000000E-02 +* T**-2 = -0.43000000E+06 +* Tlimit = 817.85C ++-------------------------------------------------------------------- +Diaspore AlHO2 + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 10-jan-1993 +* mol.wt. = 59.988 g/mol + V0PrTr = 17.760 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 Al 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Diaspore -3.0000 H+ + 1.0000 Al+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.9174 7.1603 5.1159 3.2294 + 1.3302 -0.2409 -1.6180 -2.8906 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -220.150 kcal/mol [reported] +* delH0f = -238.924 kcal/mol [reported] +* S0PrTr = 8.446 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Dicalcium_silicate Ca2SiO4 + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 172.239 g/mol + V0PrTr = 59.110 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 Ca 4.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Dicalcium_silicate -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 Ca++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 40.5562 37.1725 33.0883 29.2791 + 25.4873 22.4489 19.9094 17.6696 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -2201.100 kj/mol [reported] +* delG0f = -2201.173 kj/mol [calculated] +* delH0f = -2317.900 kj/mol [reported] +* S0PrTr = 120.790 j/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.31860000E+02 +* T**1 = 0.12320000E-01 +* T**-2 = -0.46400000E+06 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +Diopside CaMgSi2O6 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 216.550 g/mol + V0PrTr = 66.090 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Ca 1.0000 Mg 6.0000 O + 2.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Diopside -4.0000 H+ + 1.0000 Ca++ 1.0000 Mg++ + 2.0000 H2O 2.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 22.9006 20.9643 18.3539 15.8250 + 13.2838 11.2437 9.5226 7.9589 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -723.780 kcal/mol [reported] +* delH0f = -765.378 kcal/mol [reported] +* S0PrTr = 34.200 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.52870000E+02 +* T**1 = 0.78400000E-02 +* T**-2 = -0.15740000E+07 +* Tlimit = 1326.85C ++-------------------------------------------------------------------- +Dioptase CuSiO2(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 157.645 g/mol + V0PrTr = 48.240 cm**3/mol [source: 67rob/bet] +**** + 4 element(s): + 1.0000 Cu 2.0000 H 4.0000 O + 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Dioptase -2.0000 H+ + 1.0000 Cu++ 1.0000 SiO2(aq) + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.4141 6.0773 5.5913 5.1877 + 4.9020 4.7840 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 87woo/gar ] +* delG0f = -1207.500 kj/mol [reported] +* delG0f = -1207.500 kj/mol [calculated] +* delH0f = -1359.000 kj/mol [reported] +* S0PrTr = 86.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Dolomite CaMg(CO3)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-feb-1983 +* mol.wt. = 184.401 g/mol + V0PrTr = 64.365 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 C 1.0000 Ca 1.0000 Mg + 6.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Dolomite -2.0000 H+ + 1.0000 Ca++ 1.0000 Mg++ + 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.4063 2.5135 1.3314 0.0944 + -1.3493 -2.7744 -4.2968 -6.1006 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -517.760 kcal/mol [reported] +* delH0f = -556.631 kcal/mol [reported] +* S0PrTr = 37.090 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.41557000E+02 +* T**1 = 0.23952000E-01 +* T**-2 = -0.98840000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Dolomite-dis CaMg(CO3)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-feb-1983 +* mol.wt. = 184.401 g/mol + V0PrTr = 64.390 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 C 1.0000 Ca 1.0000 Mg + 6.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Dolomite-dis -2.0000 H+ + 1.0000 Ca++ 1.0000 Mg++ + 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.1469 4.0579 2.6502 1.2070 + -0.4400 -2.0253 -3.6767 -5.5862 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -515.653 kcal/mol [reported] +* delH0f = -553.704 kcal/mol [reported] +* S0PrTr = 39.840 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.44711000E+02 +* T**1 = 0.17779000E-01 +* T**-2 = -0.10948000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Dolomite-ord CaMg(CO3)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-feb-1983 +* mol.wt. = 184.401 g/mol + V0PrTr = 64.340 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 C 1.0000 Ca 1.0000 Mg + 6.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Dolomite-ord -2.0000 H+ + 1.0000 Ca++ 1.0000 Mg++ + 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.4062 2.5135 1.3312 0.0937 + -1.3507 -2.7762 -4.2984 -6.1013 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -517.760 kcal/mol [reported] +* delH0f = -556.631 kcal/mol [reported] +* S0PrTr = 37.090 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.44711000E+02 +* T**1 = 0.17779000E-01 +* T**-2 = -0.10948000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Downeyite SeO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 06-jul-1993 +* mol.wt. = 110.959 g/mol + V0PrTr = 28.090 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 O 1.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 Downeyite -1.0000 H2O + 1.0000 SeO3-- 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.8708 -6.7503 -6.8425 -7.1572 + -7.7507 -8.5189 -9.4742 -10.7209 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -40.921 kcal/mol [calculated] +* delH0f = -53.800 kcal/mol [reported] +* S0PrTr = 15.940 cal/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.16630000E+02 +* T**1 = 0.93000000E-03 +* T**-2 = -0.26400000E+06 +* Tlimit = 339.85C ++-------------------------------------------------------------------- +Dysprosium Dy + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 162.500 g/mol + V0PrTr = 19.010 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Dy +**** + 5 species in aqueous dissociation reaction: + -1.0000 Dysprosium -3.0000 H+ + -0.7500 O2(g) 1.0000 Dy+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 196.6770 178.6569 157.9240 138.9643 + 120.2623 105.4463 93.3675 83.2657 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Dysprosium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 74.890 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.45108000E+02 +* T**1 = -0.27561000E-01 +* T**-.5 = -0.18339000E+03 +* T**2 = 0.20181000E-04 +* Tlimit = 1383.85C ++-------------------------------------------------------------------- +Dy(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 213.522 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Dy 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Dy(OH)3 -3.0000 H+ + 1.0000 Dy+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.8852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Dy(OH)3 1.0000 Dy+++ +* 3.0000 OH- +* ref-state data: +* logK = -26.100 [source: 95spa/bru] +* delG0f = -307.092 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Dy(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 213.522 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Dy 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Dy(OH)3(am) -3.0000 H+ + 1.0000 Dy+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.4852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Dy(OH)3(am) 1.0000 Dy+++ +* 3.0000 OH- +* ref-state data: +* logK = -24.500 [source: 95spa/bru] +* delG0f = -304.909 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Dy2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 505.028 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 2.0000 Dy 9.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Dy2(CO3)3 -3.0000 H+ + 2.0000 Dy+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Dy2(CO3)3 2.0000 Dy+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -34.000 [source: 95spa/bru] +* delG0f = -742.357 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Dy2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 372.998 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Dy 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Dy2O3 -6.0000 H+ + 2.0000 Dy+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 47.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Dy2O3 -6.0000 H+ +* 2.0000 Dy+++ 3.0000 H2O +* ref-state data: +* logK = 47.000 [source: 95spa/bru] +* delG0f = -423.344 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +DyF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 228.503 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Dy 3.0000 F 1.0000 H + 0.5000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 DyF3:.5H2O 0.5000 H2O + 1.0000 Dy+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.5000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 DyF3:.5H2O 0.5000 H2O +* 1.0000 Dy+++ 3.0000 F- +* ref-state data: +* logK = -16.500 [source: 95spa/bru] +* delG0f = -411.574 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +DyPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 437.624 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Dy 20.0000 H 14.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 DyPO4:10H2O -1.0000 H+ + 1.0000 Dy+++ 1.0000 HPO4-- + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.9782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 DyPO4:10H2O 1.0000 Dy+++ +* 1.0000 PO4--- 10.0000 H2O +* ref-state data: +* logK = -24.300 [source: 95spa/bru] +* delG0f = -1002.228 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Enstatite MgSiO3 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 06-jul-1994 +* mol.wt. = 100.389 g/mol + V0PrTr = 31.276 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 Mg 3.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Enstatite -2.0000 H+ + 1.0000 H2O 1.0000 Mg++ + 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.5491 11.3269 9.7322 8.2108 + 6.6978 5.4953 4.4929 3.5985 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -348.930 kcal/mol [reported] +* delH0f = -369.686 kcal/mol [reported] +* S0PrTr = 16.200 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.24550000E+02 +* T**1 = 0.47400000E-02 +* T**-2 = -0.62800000E+06 +* Tlimit = 629.85C +* delH0tr = 0.166 kcal/mol +* delV0tr = 0.020 cm**3/mol +* (dP/dT)tr = 384.615 bar/K ++-------------------------------------------------------------------- +Epidote Ca2FeAl2Si3O12OH + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 15-jun-1984 +* mol.wt. = 483.223 g/mol + V0PrTr = 139.200 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 6 element(s): + 2.0000 Al 2.0000 Ca 1.0000 Fe + 1.0000 H 13.0000 O 3.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Epidote -13.0000 H+ + 1.0000 Fe+++ 2.0000 Al+++ + 2.0000 Ca++ 3.0000 SiO2(aq) + 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 38.7601 32.9296 25.5332 18.4443 + 11.2039 5.1908 -0.0907 -5.0320 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1450.906 kcal/mol [reported] +* delH0f = -1543.992 kcal/mol [reported] +* S0PrTr = 75.280 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11762200E+03 +* T**1 = 0.12816000E-01 +* T**-2 = -0.31864000E+07 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +Epidote-ord FeCa2Al2(OH)(SiO4)3 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 24-aug-1989 +* mol.wt. = 483.223 g/mol + V0PrTr = 139.200 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 6 element(s): + 2.0000 Al 2.0000 Ca 1.0000 Fe + 1.0000 H 13.0000 O 3.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Epidote-ord -13.0000 H+ + 1.0000 Fe+++ 2.0000 Al+++ + 2.0000 Ca++ 3.0000 SiO2(aq) + 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 38.7583 32.9296 25.5353 18.4497 + 11.2158 5.2117 -0.0589 -4.9881 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1450.906 kcal/mol [reported] +* delH0f = -1544.016 kcal/mol [reported] +* S0PrTr = 75.200 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11378000E+03 +* T**1 = 0.14690000E-01 +* T**-2 = -0.28920000E+07 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +Epsomite MgSO4:7H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 246.476 g/mol + V0PrTr = 146.800 cm**3/mol [source: 79rob/hem] +**** + 4 element(s): + 14.0000 H 1.0000 Mg 11.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Epsomite 1.0000 Mg++ + 1.0000 SO4-- 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.9623 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -685.926 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Erbium Er + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 167.260 g/mol + V0PrTr = 18.450 cm**3/mol [source: 89wea/lid] +**** + 1 element(s): + 1.0000 Er +**** + 5 species in aqueous dissociation reaction: + -1.0000 Erbium -3.0000 H+ + -0.7500 O2(g) 1.0000 Er+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 197.6884 179.5365 158.6464 139.5376 + 120.6827 105.7407 93.5552 83.3619 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Erbium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 73.180 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.24717000E+02 +* T**-.5 = 0.71155000E+02 +* T**-2 = -0.11163000E+06 +* T**2 = 0.52252000E-05 +* Tlimit = 1521.85C ++-------------------------------------------------------------------- +Er(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 218.282 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Er 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Er(OH)3 -3.0000 H+ + 1.0000 Er+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.9852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Er(OH)3 1.0000 Er+++ +* 3.0000 OH- +* ref-state data: +* logK = -27.000 [source: 95spa/bru] +* delG0f = -309.520 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Er(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 218.282 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Er 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Er(OH)3(am) -3.0000 H+ + 1.0000 Er+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 18.9852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Er(OH)3(am) 1.0000 Er+++ +* 3.0000 OH- +* ref-state data: +* logK = -23.000 [source: 95spa/bru] +* delG0f = -304.063 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Er2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 514.548 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 2.0000 Er 9.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Er2(CO3)3 -3.0000 H+ + 2.0000 Er+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.6136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Er2(CO3)3 2.0000 Er+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -33.600 [source: 95spa/bru] +* delG0f = -744.212 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Er2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 382.518 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Er 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Er2O3 -6.0000 H+ + 2.0000 Er+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 42.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Er2O3 -6.0000 H+ +* 2.0000 Er+++ 3.0000 H2O +* ref-state data: +* logK = 42.100 [source: 95spa/bru] +* delG0f = -432.428 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ErF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 233.263 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Er 3.0000 F 1.0000 H + 0.5000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 ErF3:.5H2O 0.5000 H2O + 1.0000 Er+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 ErF3:.5H2O 0.5000 H2O +* 1.0000 Er+++ 3.0000 F- +* ref-state data: +* logK = -16.300 [source: 95spa/bru] +* delG0f = -412.501 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ErPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 442.384 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Er 20.0000 H 14.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 ErPO4:10H2O -1.0000 H+ + 1.0000 Er+++ 1.0000 HPO4-- + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.8782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 ErPO4:10H2O 1.0000 Er+++ +* 1.0000 PO4--- 10.0000 H2O +* ref-state data: +* logK = -24.200 [source: 95spa/bru] +* delG0f = -1003.292 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Erythrite Co3(AsO4)2:8H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-apr-1990 +* mol.wt. = 598.760 g/mol + V0PrTr = 188.410 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 2.0000 As 3.0000 Co 16.0000 H + 16.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Erythrite -4.0000 H+ + 2.0000 H2AsO4- 3.0000 Co++ + 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.3930 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -843.800 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Eskolaite Cr2O3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 26-nov-1996 +* mol.wt. = 151.990 g/mol + V0PrTr = 29.090 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 2.0000 Cr 3.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Eskolaite -2.0000 H2O + -1.5000 O2(g) 2.0000 CrO4-- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.8467 -13.4781 -14.6446 -16.1560 + -18.1968 -20.3928 -22.8241 -25.7352 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1058.100 kj/mol [reported] +* delG0f = -1058.100 kj/mol [calculated] +* delH0f = -1139.700 kj/mol [reported] +* S0PrTr = 81.200 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.11902000E+03 +* T**1 = 0.94964000E-02 +* T**-.5 = -0.34045000E+01 +* T**-2 = -0.14419000E+07 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Ettringite Ca6Al2(SO4)3(OH)12:26H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 1255.107 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 2.0000 Al 6.0000 Ca 64.0000 H + 50.0000 O 3.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 Ettringite -12.0000 H+ + 2.0000 Al+++ 3.0000 SO4-- + 6.0000 Ca++ 38.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 68.9762 62.5362 56.0082 51.1998 + 47.7065 45.7517 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82sar/bar ] +* delG0f = N/A +* delG0f = -3628.414 kcal/mol [calculated] +* delH0f = -4193.000 kcal/mol [reported] +* S0PrTr = 427.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Europium Eu + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 151.965 g/mol + V0PrTr = 28.970 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Eu +**** + 5 species in aqueous dissociation reaction: + -1.0000 Europium -3.0000 H+ + -0.7500 O2(g) 1.0000 Eu+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 179.5210 162.9705 143.9147 126.4772 + 109.2646 95.6172 84.4683 75.1305 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Europium +* ref-state data [source: 85rar 2 ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 77.810 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.31897000E-01 +* T**-.5 = 0.30408000E+03 +* Tlimit = 230.00C +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.53514000E+03 +* T**1 = 0.28764000E+00 +* T**-.5 = 0.11488000E+05 +* T**-2 = -0.19919000E+08 +* T**2 = -0.57795000E-04 +* Tlimit = 816.85C ++-------------------------------------------------------------------- +Eu(IO3)3:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 16-jun-1986 +* mol.wt. = 712.704 g/mol + V0PrTr = 153.600 cm**3/mol [source: 76abr ] +**** + 4 element(s): + 1.0000 Eu 4.0000 H 3.0000 I + 11.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(IO3)3:2H2O 1.0000 Eu+++ + 2.0000 H2O 3.0000 IO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.0970 -11.6999 -11.3591 -11.1192 + -10.9873 -11.0583 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -1499.700 kj/mol [reported] +* delG0f = -1499.700 kj/mol [calculated] +* delH0f = -1861.800 kj/mol [reported] +* S0PrTr = 426.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Eu(NO3)3:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 16-jun-1986 +* mol.wt. = 446.072 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Eu 12.0000 H 3.0000 N + 15.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(NO3)3:6H2O 1.0000 Eu+++ + 3.0000 NO3- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.0729 1.3082 1.6289 2.0458 + 2.6002 3.1007 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -2322.800 kj/mol [reported] +* delG0f = -2322.800 kj/mol [calculated] +* delH0f = -2955.700 kj/mol [reported] +* S0PrTr = 563.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Eu(OH)2.5Cl.5 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 04-apr-1989 +* mol.wt. = 212.210 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 0.5000 Cl 1.0000 Eu 2.5000 H + 2.5000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Eu(OH)2.5Cl.5 -2.5000 H+ + 0.5000 Cl- 1.0000 Eu+++ + 2.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 12.5546 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 2 ] +* delG0f = -1161.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Eu(OH)2Cl + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 04-apr-1989 +* mol.wt. = 221.432 g/mol + V0PrTr = 43.710 cm**3/mol [source: 74dem ] +**** + 4 element(s): + 1.0000 Cl 1.0000 Eu 2.0000 H + 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Eu(OH)2Cl -2.0000 H+ + 1.0000 Cl- 1.0000 Eu+++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.7974 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 2 ] +* delG0f = -1129.900 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Eu(OH)3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 04-apr-1989 +* mol.wt. = 202.987 g/mol + V0PrTr = 38.440 cm**3/mol [source: 79mul ] +**** + 3 element(s): + 1.0000 Eu 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu(OH)3 -3.0000 H+ + 1.0000 Eu+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.3916 15.3482 13.0405 10.9988 + 9.0587 7.5639 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 87rar 2 ] +* delG0f = -1198.400 kj/mol [reported] +* delG0f = -1198.400 kj/mol [calculated] +* delH0f = -1336.000 kj/mol [reported] +* S0PrTr = 119.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Eu2(CO3)3:3H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 16-jun-1986 +* mol.wt. = 538.003 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 C 2.0000 Eu 6.0000 H + 12.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Eu2(CO3)3:3H2O -3.0000 H+ + 2.0000 Eu+++ 3.0000 H2O + 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.7224 -5.8707 -8.4432 -10.8462 + -13.2970 -15.4098 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 87rar 2 ] +* delG0f = -3654.800 kj/mol [reported] +* delG0f = -3654.800 kj/mol [calculated] +* delH0f = -4000.400 kj/mol [reported] +* S0PrTr = 635.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Eu2(SO4)3:8H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 16-jun-1986 +* mol.wt. = 736.243 g/mol + V0PrTr = 245.410 cm**3/mol [source: 73don ] +**** + 4 element(s): + 2.0000 Eu 16.0000 H 20.0000 O + 3.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu2(SO4)3:8H2O 2.0000 Eu+++ + 3.0000 SO4-- 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.6049 -10.8524 -12.5685 -14.3013 + -16.2436 -18.1743 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -5341.700 kj/mol [reported] +* delG0f = -5341.700 kj/mol [calculated] +* delH0f = -6139.200 kj/mol [reported] +* S0PrTr = 672.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Eu2O3(cubic) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit + revised = 22-mar-1994 +* mol.wt. = 351.928 g/mol + V0PrTr = 48.290 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 2.0000 Eu 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu2O3(cubic) -6.0000 H+ + 2.0000 Eu+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 58.2660 51.7818 44.2897 37.4373 + 30.6645 25.2441 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -1564.900 kj/mol [reported] +* delG0f = -1564.900 kj/mol [calculated] +* delH0f = -1661.900 kj/mol [reported] +* S0PrTr = 137.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Eu2O3(monoclinic) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit + revised = 22-mar-1994 +* mol.wt. = 351.928 g/mol + V0PrTr = 44.020 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 2.0000 Eu 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Eu2O3(monoclinic) -6.0000 H+ + 2.0000 Eu+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 60.0553 53.3936 45.6976 38.6590 + 31.7027 26.1373 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -1555.700 kj/mol [reported] +* delG0f = -1555.700 kj/mol [calculated] +* delH0f = -1650.800 kj/mol [reported] +* S0PrTr = 144.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Eu3O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 16-jun-1986 +* mol.wt. = 519.893 g/mol + V0PrTr = 64.150 cm**3/mol [source: 73don ] +**** + 2 element(s): + 3.0000 Eu 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Eu3O4 -8.0000 H+ + 1.0000 Eu++ 2.0000 Eu+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 96.8211 87.0369 75.8096 65.6101 + 55.6086 47.6843 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -2141.000 kj/mol [reported] +* delG0f = -2141.000 kj/mol [calculated] +* delH0f = -2270.500 kj/mol [reported] +* S0PrTr = 209.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +EuBr3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 16-jun-1986 +* mol.wt. = 391.677 g/mol + V0PrTr = 72.530 cm**3/mol [source: 68bro ] +**** + 2 element(s): + 3.0000 Br 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuBr3 1.0000 Eu+++ + 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 33.2458 29.8934 25.7480 21.6862 + 17.3362 13.4995 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -716.000 kj/mol [reported] +* delG0f = -716.000 kj/mol [calculated] +* delH0f = -753.000 kj/mol [reported] +* S0PrTr = 182.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +EuCl2 + sp.type = solid +* EQ3/6 = com, alt + revised = 16-jun-1986 +* mol.wt. = 222.870 g/mol + V0PrTr = 45.490 cm**3/mol [source: 73don ] +**** + 2 element(s): + 2.0000 Cl 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuCl2 1.0000 Eu++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.4967 5.9230 5.1416 4.3092 + 3.3240 2.3365 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 87rar 2 ] +* delG0f = 769.000 kj/mol [reported] +* delG0f = -768.925 kj/mol [calculated] +* delH0f = -822.500 kj/mol [reported] +* S0PrTr = 121.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +EuCl3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 16-jun-1986 +* mol.wt. = 258.323 g/mol + V0PrTr = 52.830 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 3.0000 Cl 1.0000 Eu +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuCl3 1.0000 Eu+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 22.3299 19.7149 16.4231 13.1381 + 9.5427 6.2874 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -855.800 kj/mol [reported] +* delG0f = -855.800 kj/mol [calculated] +* delH0f = -935.800 kj/mol [reported] +* S0PrTr = 144.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +EuCl3:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 16-jun-1986 +* mol.wt. = 366.415 g/mol + V0PrTr = 151.220 cm**3/mol [source: 73don ] +**** + 4 element(s): + 3.0000 Cl 1.0000 Eu 12.0000 H + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuCl3:6H2O 1.0000 Eu+++ + 3.0000 Cl- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.5243 4.9090 4.1610 3.4833 + 2.7905 2.1267 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -2363.400 kj/mol [reported] +* delG0f = -2363.400 kj/mol [calculated] +* delH0f = -2784.500 kj/mol [reported] +* S0PrTr = 409.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +EuF3:0.5H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 29-jul-1986 +* mol.wt. = 217.968 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Eu 3.0000 F 1.0000 H + 0.5000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuF3:0.5H2O 0.5000 H2O + 1.0000 Eu+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.4847 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 2 ] +* delG0f = -1632.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +EuO + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 167.964 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Eu 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuO -2.0000 H+ + 1.0000 Eu++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 41.0322 37.4800 33.4289 29.7623 + 26.2051 23.4470 21.2656 19.5142 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 85rar 2 ] +* delG0f = -563.400 kj/mol [reported] +* delG0f = -563.400 kj/mol [calculated] +* delH0f = -592.200 kj/mol [reported] +* S0PrTr = 83.640 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.47124000E+02 +* T**1 = 0.69013000E-02 +* T**-2 = -0.39277000E+05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +EuOCl + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 16-jun-1986 +* mol.wt. = 203.417 g/mol + V0PrTr = 31.680 cm**3/mol [source: 73don ] +**** + 3 element(s): + 1.0000 Cl 1.0000 Eu 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 EuOCl -2.0000 H+ + 1.0000 Cl- 1.0000 Eu+++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.9761 15.6683 12.9064 10.2878 + 7.5800 5.2781 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 87rar 2 ] +* delG0f = -853.500 kj/mol [reported] +* delG0f = -853.500 kj/mol [calculated] +* delH0f = -911.100 kj/mol [reported] +* S0PrTr = 98.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +EuOHCO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 228.982 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 C 1.0000 Eu 1.0000 H + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 EuOHCO3 -2.0000 H+ + 1.0000 Eu+++ 1.0000 H2O + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.5239 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 EuOHCO3 1.0000 CO3-- +* 1.0000 Eu+++ 1.0000 OH- +* ref-state data: +* logK = -21.800 [source: 95spa/bru] +* delG0f = -330.827 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +EuPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 11-sep-1996 +* mol.wt. = 427.089 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Eu 20.0000 H 14.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 EuPO4:10H2O -1.0000 H+ + 1.0000 Eu+++ 1.0000 HPO4-- + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.0782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 EuPO4:10H2O 1.0000 Eu+++ +* 1.0000 PO4--- 10.0000 H2O +* ref-state data: +* logK = -24.400 [source: 95spa/bru] +* delG0f = -980.965 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +EuS + sp.type = solid +* EQ3/6 = com, alt + revised = 16-jun-1986 +* mol.wt. = 184.031 g/mol + V0PrTr = 32.030 cm**3/mol [source: 73don ] +**** + 2 element(s): + 1.0000 Eu 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 EuS -1.0000 H+ + 1.0000 Eu++ 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.4314 14.9068 13.1170 11.4509 + 9.7572 8.3343 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -443.100 kj/mol [reported] +* delG0f = -443.100 kj/mol [calculated] +* delH0f = -447.300 kj/mol [reported] +* S0PrTr = 95.770 j/(mol*K) [reported] ++-------------------------------------------------------------------- +EuSO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 16-jun-1986 +* mol.wt. = 248.029 g/mol + V0PrTr = 49.710 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Eu 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 EuSO4 1.0000 Eu++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.4510 -8.8449 -8.2833 -7.8851 + -7.6460 -7.6553 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 2 ] +* delG0f = -1335.100 kj/mol [reported] +* delG0f = -1335.100 kj/mol [calculated] +* delH0f = -1471.000 kj/mol [reported] +* S0PrTr = 64.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Eucryptite LiAlSiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 126.006 g/mol + V0PrTr = 53.630 cm**3/mol [source: 79rob/hem] +**** + 4 element(s): + 1.0000 Al 1.0000 Li 4.0000 O + 1.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Eucryptite -4.0000 H+ + 1.0000 Al+++ 1.0000 Li+ + 1.0000 SiO2(aq) 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.7778 13.6106 10.9236 8.3947 + 5.8612 3.8032 2.0378 0.4264 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -2010.300 kj/mol [reported] +* delG0f = -2010.300 kj/mol [calculated] +* delH0f = -2124.200 kj/mol [reported] +* S0PrTr = 103.800 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.24697000E+03 +* T**-.5 = -0.20577000E+04 +* T**-2 = -0.12895000E+07 +* Tlimit = 1026.85C ++-------------------------------------------------------------------- +Fayalite Fe2SiO4 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 15-jun-1984 +* mol.wt. = 203.777 g/mol + V0PrTr = 46.390 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 2.0000 Fe 4.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Fayalite -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 Fe++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.4417 19.1113 16.2310 13.5247 + 10.8226 8.6436 6.7937 5.1166 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -330.233 kcal/mol [reported] +* delH0f = -354.119 kcal/mol [reported] +* S0PrTr = 35.450 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.36510000E+02 +* T**1 = 0.93600000E-02 +* T**-2 = -0.67000000E+06 +* Tlimit = 1216.85C ++-------------------------------------------------------------------- +Iron Fe + sp.type = solid refstate +* EQ3/6 = com, alt, sup, pit + revised = 02-mar-1990 +* mol.wt. = 55.847 g/mol + V0PrTr = 7.092 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Fe +**** + 5 species in aqueous dissociation reaction: + -1.0000 Iron -2.0000 H+ + -0.5000 O2(g) 1.0000 Fe++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 63.6415 57.5833 50.6272 44.2832 + 38.0397 33.0965 29.0547 25.6458 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Iron +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 6.520 cal/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem ] +* T**0 = 0.30400000E+01 +* T**1 = 0.75800000E-02 +* T**-2 = 0.60000000E+05 +* Tlimit = 759.85C +* delH0tr = 0.326 kcal/mol ++-------------------------------------------------------------------- +Fe(OH)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 89.862 g/mol + V0PrTr = 26.430 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Fe 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(OH)2 -2.0000 H+ + 1.0000 Fe++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.4363 13.9045 12.1560 10.5781 + 9.0375 7.8144 6.7914 5.8837 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -486.500 kj/mol [reported] +* delG0f = -486.500 kj/mol [calculated] +* delH0f = -569.000 kj/mol [reported] +* S0PrTr = 88.000 j/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.17567000E+02 +* T**1 = 0.19487000E-01 +* T**-2 = 0.43800000E+05 +* T**2 = -0.76230000E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Fe(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 106.869 g/mol + V0PrTr = 34.360 cm**3/mol [source: 73don ] +**** + 3 element(s): + 1.0000 Fe 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Fe(OH)3 -3.0000 H+ + 1.0000 Fe+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.9971 5.6556 4.1038 2.6878 + 1.2773 0.1146 -0.9130 -1.8839 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -696.500 kj/mol [reported] +* delG0f = -696.500 kj/mol [calculated] +* delH0f = -823.000 kj/mol [reported] +* S0PrTr = 106.700 j/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.20438000E+02 +* T**1 = 0.29455000E-01 +* T**-2 = -0.36140000E+06 +* T**2 = -0.10101000E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Fe2(SO4)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 399.885 g/mol + V0PrTr = 130.770 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 2.0000 Fe 12.0000 O 3.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Fe2(SO4)3 2.0000 Fe+++ + 3.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.8949 3.2058 -1.8191 -7.1597 + -13.3568 -19.2859 -25.2866 -31.8829 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -2249.555 kj/mol [reported] +* delG0f = -2249.555 kj/mol [calculated] +* delH0f = -2576.923 kj/mol [reported] +* S0PrTr = 282.840 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.23359000E+03 +* T**1 = 0.24933000E+00 +* T**-3 = 0.87230000E+09 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +FeF2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 93.844 g/mol + V0PrTr = 22.940 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 F 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeF2 1.0000 Fe++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6311 -2.3817 -3.4258 -4.5522 + -5.8907 -7.2227 -8.6473 -10.3313 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -668.600 kj/mol [reported] +* delG0f = -668.600 kj/mol [calculated] +* delH0f = -711.300 kj/mol [reported] +* S0PrTr = 86.990 j/(mol*K) [reported] +* Cp coefficients [source: 85cha/dav units: jou] +* T**0 = 0.68116000E+02 ++-------------------------------------------------------------------- +FeF3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-jun-1984 +* mol.wt. = 112.842 g/mol + V0PrTr = 32.060 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 3.0000 F 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeF3 1.0000 Fe+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -19.1328 -19.2388 -19.6289 -20.2326 + -21.1585 -22.2960 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = -232.386 kcal/mol [calculated] +* delH0f = -249.000 kcal/mol [reported] +* S0PrTr = 23.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +FeO + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 15-jun-1984 +* mol.wt. = 71.846 g/mol + V0PrTr = 12.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Fe 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 FeO -2.0000 H+ + 1.0000 Fe++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.2277 13.5318 11.5796 9.7985 + 8.0384 6.6249 5.4341 4.3762 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -60.097 kcal/mol [reported] +* delH0f = -65.020 kcal/mol [reported] +* S0PrTr = 14.520 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.12122000E+02 +* T**1 = 0.20720000E-02 +* T**-2 = -0.75000000E+05 +* Tlimit = 1326.85C ++-------------------------------------------------------------------- +FeSO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 151.911 g/mol + V0PrTr = 41.580 cm**3/mol [source: 73don ] +**** + 3 element(s): + 1.0000 Fe 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 FeSO4 1.0000 Fe++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.7334 2.6565 1.1982 -0.3412 + -2.1182 -3.8168 -5.5475 -7.4878 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -820.800 kj/mol [reported] +* delG0f = -820.800 kj/mol [calculated] +* delH0f = -928.400 kj/mol [reported] +* S0PrTr = 107.500 j/(mol*K) [reported] +* Cp coefficients [source: 85cha/dav units: jou] +* T**0 = 0.10058300E+03 ++-------------------------------------------------------------------- +FeV2O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-jun-1984 +* mol.wt. = 221.728 g/mol + V0PrTr = 44.470 cm**3/mol [source: 73don ] +**** + 3 element(s): + 1.0000 Fe 4.0000 O 2.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 FeV2O4 -8.0000 H+ + 1.0000 Fe++ 2.0000 V+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 308.3938 280.5528 248.7211 219.7816 + 191.4147 169.1390 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = 18.322 kcal/mol [calculated] +* delH0f = -5.800 kcal/mol [reported] +* S0PrTr = 37.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Ferrite-Ca CaFe2O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 215.770 g/mol + V0PrTr = 44.980 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 1.0000 Ca 2.0000 Fe 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ferrite-Ca -8.0000 H+ + 1.0000 Ca++ 2.0000 Fe+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.7216 21.5217 16.6033 12.0378 + 7.4184 3.5811 0.2056 -2.9401 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -337.750 kcal/mol [reported] +* delG0f = -337.750 kcal/mol [calculated] +* delH0f = -363.470 kcal/mol [reported] +* S0PrTr = 34.700 cal/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.95884000E+02 +* T**1 = 0.46664000E-01 +* T**-.5 = 0.14097000E+04 +* T**-2 = -0.33600000E+07 +* Tlimit = 1236.85C ++-------------------------------------------------------------------- +Ferrite-Cu CuFe2O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 239.238 g/mol + V0PrTr = 44.530 cm**3/mol [source: 73don ] +**** + 3 element(s): + 1.0000 Cu 2.0000 Fe 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ferrite-Cu -8.0000 H+ + 1.0000 Cu++ 2.0000 Fe+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.6695 10.3160 6.3842 2.7381 + -0.9582 -4.0572 -6.8327 -9.4837 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -858.734 kj/mol [reported] +* delG0f = -858.734 kj/mol [calculated] +* delH0f = -965.210 kj/mol [reported] +* S0PrTr = 141.000 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.33370000E+02 +* T**1 = 0.28150000E-01 +* T**-2 = -0.56000000E+06 +* Tlimit = 401.85C ++-------------------------------------------------------------------- +Ferrite-Dicalcium Ca2Fe2O5 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 271.847 g/mol + V0PrTr = 67.180 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 2.0000 Ca 2.0000 Fe 5.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ferrite-Dicalcium -10.0000 H+ + 2.0000 Ca++ 2.0000 Fe+++ + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 64.4076 56.8331 48.0413 39.9395 + 31.8277 25.2061 19.5290 14.4073 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -2001.560 kj/mol [reported] +* delG0f = -2001.560 kj/mol [calculated] +* delH0f = -2139.280 kj/mol [reported] +* S0PrTr = 188.780 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.22228000E+03 +* T**1 = 0.97281000E-02 +* T**-.5 = 0.54195000E+03 +* T**-2 = -0.56610000E+07 +* Tlimit = 1476.85C ++-------------------------------------------------------------------- +Ferrite-Mg MgFe2O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-mar-1990 +* mol.wt. = 199.997 g/mol + V0PrTr = 44.570 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 2.0000 Fe 1.0000 Mg 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ferrite-Mg -8.0000 H+ + 1.0000 Mg++ 2.0000 Fe+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.4941 21.0551 15.8516 11.0247 + 6.1509 2.1152 -1.4209 -4.6994 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -1317.004 kj/mol [reported] +* delG0f = -1317.004 kj/mol [calculated] +* delH0f = -1428.420 kj/mol [reported] +* S0PrTr = 123.850 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.17820000E+03 +* T**1 = 0.12752000E-01 +* Tlimit = 956.85C ++-------------------------------------------------------------------- +Ferrite-Zn ZnFe2O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 241.082 g/mol + V0PrTr = 45.230 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 Fe 4.0000 O 1.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ferrite-Zn -8.0000 H+ + 1.0000 Zn++ 2.0000 Fe+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.3242 11.7342 7.5203 3.6071 + -0.3600 -3.6764 -6.6282 -9.4231 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1063.500 kj/mol [reported] +* delG0f = -1063.500 kj/mol [calculated] +* delH0f = -1169.400 kj/mol [reported] +* S0PrTr = 151.670 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.37150000E+02 +* T**1 = 0.10650000E-01 +* T**-2 = -0.38200000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Ferroselite FeSe2 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 213.767 g/mol + V0PrTr = 29.960 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 1.0000 Fe 2.0000 Se +**** + 6 species in aqueous dissociation reaction: + -1.0000 Ferroselite -0.5000 H2O + 0.2500 O2(g) 1.0000 Fe+++ + 1.0000 H+ 2.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -85.3672 -80.0753 -74.1497 -68.8540 + -63.7739 -59.9344 -56.9889 -54.7670 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -23.218 kcal/mol [calculated] +* delH0f = -25.000 kcal/mol [reported] +* S0PrTr = 20.750 cal/(mol*K) [reported] +* Cp coefficients [source: 74mil units: cal] +* T**0 = 0.13440000E+02 +* T**1 = 0.13360000E-01 +* Tlimit = 348.85C ++-------------------------------------------------------------------- +Ferrosilite FeSiO3 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 15-jun-1984 +* mol.wt. = 131.931 g/mol + V0PrTr = 32.952 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 Fe 3.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ferrosilite -2.0000 H+ + 1.0000 Fe++ 1.0000 H2O + 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.2649 7.4471 6.3044 5.1787 + 4.0341 3.1041 2.3102 1.5782 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 85hel ] +* delG0f = -267.588 kcal/mol [reported] +* delH0f = -285.658 kcal/mol [reported] +* S0PrTr = 21.630 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.26490000E+02 +* T**1 = 0.50700000E-02 +* T**-2 = -0.55500000E+06 +* Tlimit = 139.85C +* delH0tr = 0.037 kcal/mol +* delV0tr = 0.056 cm**3/mol +* (dP/dT)tr = 67.000 bar/K +* T**0 = 0.23865000E+02 +* T**1 = 0.87800000E-02 +* T**-2 = -0.47000000E+06 +* Tlimit = 1126.85C ++-------------------------------------------------------------------- +Fluorapatite Ca5(PO4)3F + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 504.302 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 5.0000 Ca 1.0000 F 12.0000 O + 3.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 Fluorapatite -3.0000 H+ + 1.0000 F- 3.0000 HPO4-- + 5.0000 Ca++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -23.8547 -24.9940 -27.0650 -29.7301 + -33.3622 -37.3831 -42.0032 -47.7388 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -6455.778 kj/mol [reported] +* delG0f = -6455.778 kj/mol [calculated] +* delH0f = -6819.860 kj/mol [reported] +* S0PrTr = 387.860 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.75433000E+03 +* T**1 = -0.30255000E-01 +* T**-.5 = -0.62005000E+04 +* T**-2 = -0.90838000E+06 +* Tlimit = 1326.85C ++-------------------------------------------------------------------- +Fluorite CaF2 + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 23-sep-1980 +* mol.wt. = 78.075 g/mol + V0PrTr = 24.542 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Ca 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 Fluorite 1.0000 Ca++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.3098 -10.0370 -9.9067 -9.9670 + -10.2653 -10.7841 -11.5550 -12.7028 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -280.493 kcal/mol [reported] +* delH0f = -293.000 kcal/mol [reported] +* S0PrTr = 16.390 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.14300000E+02 +* T**1 = 0.72800000E-02 +* T**-2 = 0.47000000E+05 +* Tlimit = 1150.85C ++-------------------------------------------------------------------- +Forsterite Mg2SiO4 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 140.693 g/mol + V0PrTr = 43.790 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 2.0000 Mg 4.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Forsterite -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 H2O + 2.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 31.0538 27.8626 24.0137 20.4513 + 16.9413 14.1544 11.8345 9.7870 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -491.564 kcal/mol [reported] +* delH0f = -520.000 kcal/mol [reported] +* S0PrTr = 22.750 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.35810000E+02 +* T**1 = 0.65400000E-02 +* T**-2 = -0.85200000E+06 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Foshagite Ca4Si3O9(OH)2:0.5H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 431.585 g/mol + V0PrTr = 154.230 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 4.0000 Ca 3.0000 H 11.5000 O + 3.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Foshagite -8.0000 H+ + 3.0000 SiO2(aq) 4.0000 Ca++ + 5.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 71.3882 65.9210 59.0762 52.6162 + 46.1816 41.0429 36.7540 32.9460 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -1347.900 kcal/mol [reported] +* delG0f = -1347.900 kcal/mol [calculated] +* delH0f = -1439.990 kcal/mol [reported] +* S0PrTr = 78.950 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.87950000E+02 +* T**1 = 0.39500000E-01 +* T**-2 = -0.13480000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Frankdicksonite BaF2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 23-sep-1980 +* mol.wt. = 175.324 g/mol + V0PrTr = 35.824 cm**3/mol [source: 88smy/bis] +**** + 2 element(s): + 1.0000 Ba 2.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 Frankdicksonite 1.0000 Ba++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.7600 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Frankdicksonite 1.0000 Ba++ +* 2.0000 F- +* ref-state data: +* logK = -5.760 [source: 76smi/mar] +* delG0f = -276.568 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.20750000E+02 +* T**1 = 0.90000000E-03 +* T**-2 = -0.36000000E+06 +* Tlimit = 1314.85C ++-------------------------------------------------------------------- +Freboldite CoSe + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 137.893 g/mol + V0PrTr = 18.020 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Co 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 Freboldite 1.0000 Co++ + 1.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -25.4720 -24.3358 -23.0574 -21.8918 + -20.7458 -19.8699 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78vau/cra ] +* delG0f = -15.300 kcal/mol [reported] +* delG0f = -15.300 kcal/mol [calculated] +* delH0f = -15.600 kcal/mol [reported] +* S0PrTr = 17.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Gallium Ga + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 69.723 g/mol + V0PrTr = 11.790 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Ga +**** + 5 species in aqueous dissociation reaction: + -1.0000 Gallium -3.0000 H+ + -0.7500 O2(g) 1.0000 Ga+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 100.4235 90.1830 78.3872 67.5899 + 56.9185 48.4306 41.4435 35.5462 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Gallium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 40.830 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.26220000E+02 +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.31155000E+02 +* T**1 = -0.10116000E-02 +* T**-.5 = -0.12666000E+03 +* T**-2 = 0.44944000E+06 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Galena PbS + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 239.266 g/mol + V0PrTr = 31.490 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Pb 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Galena -1.0000 H+ + 1.0000 HS- 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -16.2348 -14.8544 -13.3782 -12.1316 + -11.0346 -10.3209 -9.9312 -9.8862 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -23.115 kcal/mol [reported] +* delH0f = -23.500 kcal/mol [reported] +* S0PrTr = 21.800 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11170000E+02 +* T**1 = 0.22000000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 1114.85C ++-------------------------------------------------------------------- +Gaylussite CaNa2(CO3)2:5H2O + sp.type = solid +* EQ3/6 = com, alt, hmw + revised = 03-sep-1985 +* mol.wt. = 296.152 g/mol + V0PrTr = 148.150 cm**3/mol [source: 73don ] +**** + 5 element(s): + 2.0000 C 1.0000 Ca 10.0000 H + 2.0000 Na 11.0000 O +**** + 6 species in aqueous dissociation reaction: + -1.0000 Gaylussite -2.0000 H+ + 1.0000 Ca++ 2.0000 HCO3- + 2.0000 Na+ 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 11.1641 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -806.074 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Gadolinium Gd + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 03-may-1990 +* mol.wt. = 157.250 g/mol + V0PrTr = 19.890 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Gd +**** + 5 species in aqueous dissociation reaction: + -1.0000 Gadolinium -3.0000 H+ + -0.7500 O2(g) 1.0000 Gd+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 196.4426 178.5836 158.0272 139.2216 + 120.6646 105.9585 93.9655 83.9324 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Gadolinium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 68.450 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.26150000E+02 ++-------------------------------------------------------------------- +Gd(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 208.272 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Gd 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(OH)3 -3.0000 H+ + 1.0000 Gd+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.5852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Gd(OH)3 1.0000 Gd+++ +* 3.0000 OH- +* ref-state data: +* logK = -26.400 [source: 95spa/bru] +* delG0f = -307.401 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Gd(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 208.272 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Gd 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd(OH)3(am) -3.0000 H+ + 1.0000 Gd+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.9852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Gd(OH)3(am) 1.0000 Gd+++ +* 3.0000 OH- +* ref-state data: +* logK = -24.000 [source: 95spa/bru] +* delG0f = -304.127 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Gd2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 494.528 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 2.0000 Gd 9.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd2(CO3)3 -3.0000 H+ + 2.0000 Gd+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.7136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Gd2(CO3)3 2.0000 Gd+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -34.700 [source: 95spa/bru] +* delG0f = -743.112 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Gd2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 362.498 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Gd 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gd2O3 -6.0000 H+ + 2.0000 Gd+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 53.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Gd2O3 -6.0000 H+ +* 2.0000 Gd+++ 3.0000 H2O +* ref-state data: +* logK = 53.800 [source: 95spa/bru] +* delG0f = -413.867 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +GdF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 223.253 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 Gd 1.0000 H + 0.5000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 GdF3:.5H2O 0.5000 H2O + 1.0000 Gd+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 GdF3:.5H2O 0.5000 H2O +* 1.0000 Gd+++ 3.0000 F- +* ref-state data: +* logK = -16.900 [source: 95spa/bru] +* delG0f = -412.020 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +GdPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 432.374 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Gd 20.0000 H 14.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 GdPO4:10H2O -1.0000 H+ + 1.0000 Gd+++ 1.0000 HPO4-- + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.9782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 GdPO4:10H2O 1.0000 Gd+++ +* 1.0000 PO4--- 10.0000 H2O +* ref-state data: +* logK = -24.300 [source: 95spa/bru] +* delG0f = -1002.128 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Gehlenite Ca2Al2SiO7 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 274.200 g/mol + V0PrTr = 90.240 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 Al 2.0000 Ca 7.0000 O + 1.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Gehlenite -10.0000 H+ + 1.0000 SiO2(aq) 2.0000 Al+++ + 2.0000 Ca++ 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 64.0127 56.2997 47.1747 38.7013 + 30.2056 23.2836 17.3677 12.0502 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -903.148 kcal/mol [reported] +* delH0f = -951.225 kcal/mol [reported] +* S0PrTr = 48.100 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.63740000E+02 +* T**1 = 0.80000000E-02 +* T**-2 = -0.15120000E+07 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Gibbsite Al(OH)3 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup, pit + revised = 10-jan-1993 +* mol.wt. = 78.004 g/mol + V0PrTr = 31.956 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 Al 3.0000 H 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gibbsite -3.0000 H+ + 1.0000 Al+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.3787 7.7560 5.8286 3.9979 + 2.0853 0.4377 -1.0575 -2.4754 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 95pok/hel ] +* delG0f = -276.025 kcal/mol [reported] +* delH0f = -309.065 kcal/mol [reported] +* S0PrTr = 16.360 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Gismondine Ca2Al4Si4O16:9H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 06-jun-1989 +* mol.wt. = 718.552 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 4.0000 Al 2.0000 Ca 18.0000 H + 25.0000 O 4.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Gismondine -16.0000 H+ + 2.0000 Ca++ 4.0000 Al+++ + 4.0000 SiO2(aq) 17.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 41.7170 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 89db 3 ] +* delG0f = -10183.650 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Glauberite Na2Ca(SO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 278.185 g/mol + V0PrTr = 101.120 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 Ca 2.0000 Na 8.0000 O + 2.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Glauberite 1.0000 Ca++ + 2.0000 Na+ 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.4690 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -620.623 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Goethite FeOOH + sp.type = solid +* EQ3/6 = com, alt + revised = 15-jun-1984 +* mol.wt. = 88.854 g/mol + V0PrTr = 20.820 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 1.0000 Fe 1.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Goethite -3.0000 H+ + 1.0000 Fe+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.5252 0.5345 -0.6000 -1.6142 + -2.6004 -3.3990 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79rob/hem ] +* delG0f = -488.550 kj/mol [reported] +* delG0f = -488.550 kj/mol [calculated] +* delH0f = -559.330 kj/mol [reported] +* S0PrTr = 60.380 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Greenalite Fe3Si2O5(OH)4 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 371.738 g/mol + V0PrTr = 115.000 cm**3/mol [source: 78hel/del] +**** + 4 element(s): + 3.0000 Fe 4.0000 H 9.0000 O + 2.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Greenalite -6.0000 H+ + 2.0000 SiO2(aq) 3.0000 Fe++ + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.1183 22.6701 19.4862 16.4576 + 13.4425 11.0239 8.9642 7.0591 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -716.501 kcal/mol [reported] +* delG0f = -716.501 kcal/mol [calculated] +* delH0f = -787.726 kcal/mol [reported] +* S0PrTr = 72.600 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del units: cal] +* T**0 = 0.81650000E+02 +* T**1 = 0.32600000E-01 +* T**-2 = -0.15390000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Grossular Ca3Al2(SiO4)3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 450.446 g/mol + V0PrTr = 125.300 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 Al 3.0000 Ca 12.0000 O + 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Grossular -12.0000 H+ + 2.0000 Al+++ 3.0000 Ca++ + 3.0000 SiO2(aq) 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 58.4989 51.9228 43.7071 35.8991 + 27.9912 21.5032 15.8992 10.7569 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1496.307 kcal/mol [reported] +* delH0f = -1582.737 kcal/mol [reported] +* S0PrTr = 60.870 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10401700E+03 +* T**1 = 0.17013000E-01 +* T**-2 = -0.27318000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Gypsum CaSO4:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 18-may-1990 +* mol.wt. = 172.172 g/mol + V0PrTr = 74.690 cm**3/mol [source: 79rob/hem] +**** + 4 element(s): + 1.0000 Ca 4.0000 H 6.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Gypsum 1.0000 Ca++ + 1.0000 SO4-- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.5331 -4.4823 -4.6094 -4.9035 + -5.4299 -6.1266 -7.0386 -8.3003 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -1797.197 kj/mol [reported] +* delG0f = -1797.197 kj/mol [calculated] +* delH0f = -2022.628 kj/mol [reported] +* S0PrTr = 194.140 j/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.21840000E+02 +* T**1 = 0.76000000E-01 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +Gyrolite Ca2Si3O7(OH)2:1.5H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 337.446 g/mol + V0PrTr = 136.850 cm**3/mol [source: 74rob/rap] +**** + 4 element(s): + 2.0000 Ca 5.0000 H 10.5000 O + 3.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Gyrolite -4.0000 H+ + 2.0000 Ca++ 3.0000 SiO2(aq) + 4.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.9501 22.9099 21.1748 19.4042 + 17.6286 16.2361 15.0837 14.0228 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -1085.650 kcal/mol [reported] +* delG0f = -1085.650 kcal/mol [calculated] +* delH0f = -1175.850 kcal/mol [reported] +* S0PrTr = 64.000 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.79470000E+02 +* T**1 = 0.36300000E-01 +* T**-2 = -0.17550000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +HTcO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 163.006 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 H 4.0000 O 1.0000 Tc +**** + 3 species in aqueous dissociation reaction: + -1.0000 HTcO4 1.0000 H+ + 1.0000 TcO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.1473 5.9566 5.7287 5.5328 + 5.3797 5.3176 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 83rar ] +* delG0f = -589.800 kj/mol [reported] +* delG0f = -589.800 kj/mol [calculated] +* delH0f = -703.800 kj/mol [reported] +* S0PrTr = 126.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Haiweeite Ca(UO2)2(Si2O5)3:5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 24-jun-1985 +* mol.wt. = 1078.714 g/mol + V0PrTr = 322.000 cm**3/mol [source: 86jen ] +**** + 5 element(s): + 1.0000 Ca 10.0000 H 24.0000 O + 6.0000 Si 2.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 Haiweeite -6.0000 H+ + 1.0000 Ca++ 2.0000 UO2++ + 6.0000 SiO2(aq) 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.0413 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82hem ] +* delG0f = -9396.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Halite NaCl + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 02-mar-1990 +* mol.wt. = 58.442 g/mol + V0PrTr = 27.015 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Cl 1.0000 Na +**** + 3 species in aqueous dissociation reaction: + -1.0000 Halite 1.0000 Cl- + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.4920 1.5855 1.6176 1.5780 + 1.4499 1.2422 0.9364 0.4683 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -91.807 kcal/mol [reported] +* delH0f = -98.260 kcal/mol [reported] +* S0PrTr = 17.240 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10980000E+02 +* T**1 = 0.39000000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 799.85C ++-------------------------------------------------------------------- +Hatrurite Ca3SiO5 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-may-1990 +* mol.wt. = 228.316 g/mol + V0PrTr = 75.600 cm**3/mol [source: 86jen ] +**** + 3 element(s): + 3.0000 Ca 5.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hatrurite -6.0000 H+ + 1.0000 SiO2(aq) 3.0000 Ca++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 80.2670 73.4056 65.3264 57.8677 + 50.4705 44.5582 39.6445 35.3684 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -665.470 kcal/mol [reported] +* delG0f = -665.470 kcal/mol [calculated] +* delH0f = -709.450 kcal/mol [reported] +* S0PrTr = 40.300 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.49850000E+02 +* T**1 = 0.86200000E-02 +* T**-2 = -0.10150000E+07 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Hausmannite Mn3O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 228.812 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Mn 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hausmannite -8.0000 H+ + 1.0000 Mn++ 2.0000 Mn+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.5041 10.1598 5.2950 0.9970 + -3.0578 -6.0888 -8.4166 -10.2306 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -1282.774 kj/mol [reported] +* delG0f = -1282.774 kj/mol [calculated] +* delH0f = -1387.830 kj/mol [reported] +* S0PrTr = 153.970 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.24065000E+03 +* T**1 = 0.17137000E+00 +* T**-.5 = 0.85280000E+04 +* T**-2 = -0.14672000E+08 +* Tlimit = 1171.85C ++-------------------------------------------------------------------- +Heazlewoodite Ni3S2 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 240.202 g/mol + V0PrTr = 40.950 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 3.0000 Ni 2.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 Heazlewoodite -4.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 2.0000 HS- 3.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 31.1444 26.7985 21.5896 16.6340 + 11.4820 7.0705 3.0493 -0.9303 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -197.100 kj/mol [reported] +* delG0f = -197.100 kj/mol [calculated] +* delH0f = -202.900 kj/mol [reported] +* S0PrTr = 133.900 j/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.23298000E+02 +* T**1 = 0.16170000E-01 +* Tlimit = 789.85C ++-------------------------------------------------------------------- +Hedenbergite CaFe(SiO3)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 06-jul-1994 +* mol.wt. = 248.092 g/mol + V0PrTr = 68.270 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Ca 1.0000 Fe 6.0000 O + 2.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Hedenbergite -4.0000 H+ + 1.0000 Ca++ 1.0000 Fe++ + 2.0000 H2O 2.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.3901 19.6060 17.1582 14.7606 + 12.3281 10.3564 8.6777 7.1386 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -638.998 kcal/mol [reported] +* delH0f = -678.276 kcal/mol [reported] +* S0PrTr = 40.700 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.54810000E+02 +* T**1 = 0.81700000E-02 +* T**-2 = -0.15010000E+07 +* Tlimit = 1326.85C ++-------------------------------------------------------------------- +Hematite Fe2O3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 15-jun-1984 +* mol.wt. = 159.692 g/mol + V0PrTr = 30.274 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 Fe 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Hematite -6.0000 H+ + 2.0000 Fe+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.1411 0.1086 -2.3178 -4.6072 + -6.9784 -9.0207 -10.9039 -12.7511 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -178.155 kcal/mol [reported] +* delH0f = -197.720 kcal/mol [reported] +* S0PrTr = 20.940 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.23490000E+02 +* T**1 = 0.18600000E-01 +* T**-2 = -0.35500000E+06 +* Tlimit = 676.85C +* delH0tr = 0.160 kcal/mol ++-------------------------------------------------------------------- +Hercynite FeAl2O4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 22-mar-1994 +* mol.wt. = 173.808 g/mol + V0PrTr = 40.750 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 2.0000 Al 1.0000 Fe 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hercynite -8.0000 H+ + 1.0000 Fe++ 2.0000 Al+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 34.3584 28.8484 22.4502 16.5574 + 10.6544 5.8192 1.6437 -2.1522 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -1850.795 kj/mol [reported] +* delG0f = -1850.795 kj/mol [calculated] +* delH0f = -1966.480 kj/mol [reported] +* S0PrTr = 106.270 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.12355000E+03 ++-------------------------------------------------------------------- +Herzenbergite SnS + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 26-jan-1988 +* mol.wt. = 150.776 g/mol + V0PrTr = 29.010 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 S 1.0000 Sn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Herzenbergite -1.0000 H+ + 1.0000 HS- 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -16.9325 -15.5786 -14.1293 -12.9048 + -11.8299 -11.1374 -10.7717 -10.7550 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 85jac/hel ] +* delG0f = -25.023 kcal/mol [reported] +* delH0f = -25.464 kcal/mol [reported] +* S0PrTr = 18.360 cal/(mol*K) [reported] +* Cp coefficients [source: 85jac/hel ] +* T**0 = 0.85300000E+01 +* T**1 = 0.74800000E-02 +* T**-2 = 0.90000000E+05 +* Tlimit = 601.85C +* delH0tr = 0.160 kcal/mol ++-------------------------------------------------------------------- +Heulandite Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 26-jan-1990 +* mol.wt. = 708.132 g/mol + V0PrTr = 311.300 cm**3/mol [source: 90db2 ] +**** + 9 element(s): + 2.1650 Al 0.0650 Ba 0.5850 Ca + 12.0000 H 0.1320 K 0.3830 Na + 24.0000 O 6.8350 Si 0.1750 Sr +**** + 10 species in aqueous dissociation reaction: + -1.0000 Heulandite -8.6600 H+ + 0.0650 Ba++ 0.1320 K+ + 0.1750 Sr++ 0.3830 Na+ + 0.5850 Ca++ 2.1650 Al+++ + 6.8350 SiO2(aq) 10.3300 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.1951 3.3506 1.0040 -1.7115 + -4.6420 -7.1176 -9.3439 -11.5508 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 85joh/flo ] +* delG0f = -9779.100 kj/mol [reported] +* delG0f = -9779.100 kj/mol [calculated] +* delH0f = -10594.600 kj/mol [reported] +* S0PrTr = 767.180 j/(mol*K) [reported] +* Cp coefficients [source: 85joh/flo units: jou] +* T**0 = 0.74555000E+03 +* T**1 = 0.65133000E+00 +* T**-2 = -0.14108350E+08 +* Tlimit = 201.85C ++-------------------------------------------------------------------- +Hexahydrite MgSO4:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 228.460 g/mol + V0PrTr = 132.580 cm**3/mol [source: 67rob/bet] +**** + 4 element(s): + 12.0000 H 1.0000 Mg 10.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Hexahydrite 1.0000 Mg++ + 1.0000 SO4-- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.7268 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -628.917 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.34811000E+03 ++-------------------------------------------------------------------- +Hafnium Hf + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 178.490 g/mol + V0PrTr = 13.479 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Hf +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hafnium -4.0000 H+ + -1.0000 O2(g) 1.0000 Hf++++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 187.0812 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* alternate name = Hafnium +* ref-state data [source: 81spe ] +* delG0f = 0.000 kcal/mol [reported] +* delG0f = 0.000 kcal/mol [calculated] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 10.400 cal/(mol*K) [reported] +* Cp coefficients [source: 81spe units: cal] +* T**0 = 0.56030000E+01 +* T**1 = 0.18240000E-02 +* Tlimit = 1742.85C ++-------------------------------------------------------------------- +HfB2 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 200.112 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 B 1.0000 Hf +**** + 6 species in aqueous dissociation reaction: + -1.0000 HfB2 -2.7500 H+ + -2.2500 H2O 0.7500 B(OH)3(aq) + 1.0000 Hf++++ 1.2500 BH4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 55.7691 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -77.711 kcal/mol [calculated] +* delH0f = -78.600 kcal/mol [reported] +* S0PrTr = 10.250 cal/(mol*K) [reported] +* Cp coefficients [source: 81spe units: cal] +* T**0 = 0.17530000E+02 +* T**1 = 0.18700000E-02 +* T**-2 = -0.55000000E+06 +* Tlimit = 2726.85C ++-------------------------------------------------------------------- +HfBr2 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 338.298 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Br 1.0000 Hf +**** + 6 species in aqueous dissociation reaction: + -1.0000 HfBr2 -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Hf++++ 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 113.4954 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -93.441 kcal/mol [calculated] +* delH0f = -98.000 kcal/mol [reported] +* S0PrTr = 31.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HfBr4 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 498.106 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Br 1.0000 Hf +**** + 3 species in aqueous dissociation reaction: + -1.0000 HfBr4 1.0000 Hf++++ + 4.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 48.2921 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -175.447 kcal/mol [calculated] +* delH0f = -183.100 kcal/mol [reported] +* S0PrTr = 57.500 cal/(mol*K) [reported] +* Cp coefficients [source: 81spe units: cal] +* T**0 = 0.25980000E+02 +* T**1 = 0.15160000E+02 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +HfC + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 190.501 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 C 1.0000 Hf +**** + 6 species in aqueous dissociation reaction: + -1.0000 HfC -3.0000 H+ + -2.0000 O2(g) 1.0000 H2O + 1.0000 HCO3- 1.0000 Hf++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 209.2861 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -53.301 kcal/mol [calculated] +* delH0f = -54.000 kcal/mol [reported] +* S0PrTr = 9.440 cal/(mol*K) [reported] +* Cp coefficients [source: 81spe units: cal] +* T**0 = 0.10118000E+02 +* T**1 = 0.29000000E-02 +* T**-2 = -0.17600000E+06 +* T**2 = -0.58000000E-06 +* Tlimit = 2726.85C ++-------------------------------------------------------------------- +HfCl2 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 249.395 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Cl 1.0000 Hf +**** + 6 species in aqueous dissociation reaction: + -1.0000 HfCl2 -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Hf++++ 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 107.7133 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -114.347 kcal/mol [calculated] +* delH0f = -125.000 kcal/mol [reported] +* S0PrTr = 28.000 cal/(mol*K) [reported] +* Cp coefficients [source: 81spe units: cal] +* T**0 = 0.16620000E+02 +* T**1 = 0.51000000E-02 +* T**-2 = 0.12500000E+05 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +HfCl4 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 320.301 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Cl 1.0000 Hf +**** + 3 species in aqueous dissociation reaction: + -1.0000 HfCl4 1.0000 Hf++++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 38.0919 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -215.398 kcal/mol [calculated] +* delH0f = -236.700 kcal/mol [reported] +* S0PrTr = 45.600 cal/(mol*K) [reported] +* Cp coefficients [source: 81spe units: cal] +* T**0 = 0.31470000E+02 +* T**-2 = -0.23800000E+06 +* Tlimit = 316.85C ++-------------------------------------------------------------------- +HfF2 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 216.487 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 F 1.0000 Hf +**** + 6 species in aqueous dissociation reaction: + -1.0000 HfF2 -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Hf++++ 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 80.3156 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -223.647 kcal/mol [calculated] +* delH0f = -235.000 kcal/mol [reported] +* S0PrTr = 20.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HfF4 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 254.484 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 F 1.0000 Hf +**** + 3 species in aqueous dissociation reaction: + -1.0000 HfF4 1.0000 Hf++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -19.2307 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -437.444 kcal/mol [calculated] +* delH0f = -461.400 kcal/mol [reported] +* S0PrTr = 27.000 cal/(mol*K) [reported] +* Cp coefficients [source: 81spe units: cal] +* T**0 = 0.31900000E+02 +* T**1 = 0.75000000E-03 +* T**-2 = -0.90000000E+06 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +HfI2 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 432.299 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Hf 2.0000 I +**** + 6 species in aqueous dissociation reaction: + -1.0000 HfI2 -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Hf++++ 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 116.0479 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -65.039 kcal/mol [calculated] +* delH0f = -65.000 kcal/mol [reported] +* S0PrTr = 38.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HfI4 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 686.108 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Hf 4.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 HfI4 1.0000 Hf++++ + 4.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 54.1798 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -117.574 kcal/mol [calculated] +* delH0f = -118.000 kcal/mol [reported] +* S0PrTr = 64.500 cal/(mol*K) [reported] +* Cp coefficients [source: 81spe units: cal] +* T**0 = 0.32270000E+02 +* T**1 = 0.74600000E-02 +* Tlimit = 446.85C ++-------------------------------------------------------------------- +HfN + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 192.497 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Hf 1.0000 N +**** + 6 species in aqueous dissociation reaction: + -1.0000 HfN -4.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Hf++++ 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 68.7400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -82.798 kcal/mol [calculated] +* delH0f = -89.300 kcal/mol [reported] +* S0PrTr = 11.500 cal/(mol*K) [reported] +* Cp coefficients [source: 81spe units: cal] +* T**0 = 0.10446000E+02 +* T**1 = 0.21480000E-02 +* T**-2 = -0.14800000E+06 +* Tlimit = 1976.85C ++-------------------------------------------------------------------- +HfO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 210.489 g/mol + V0PrTr = 20.823 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 1.0000 Hf 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HfO2 -4.0000 H+ + 1.0000 Hf++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.1829 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -253.611 kcal/mol [calculated] +* delH0f = -267.100 kcal/mol [reported] +* S0PrTr = 14.200 cal/(mol*K) [reported] +* Cp coefficients [source: 81spe units: cal] +* T**0 = 0.17235000E+02 +* T**1 = 0.21630000E-02 +* T**-2 = -0.30930000E+06 +* Tlimit = 1699.85C ++-------------------------------------------------------------------- +HfS2 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 242.622 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Hf 2.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 HfS2 -2.0000 H+ + 1.0000 Hf++++ 2.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.5845 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -138.291 kcal/mol [calculated] +* delH0f = -140.000 kcal/mol [reported] +* S0PrTr = 20.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +HfS3 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-sep-1996 +* mol.wt. = 274.688 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Hf 3.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 HfS3 -1.0000 H+ + 1.0000 HS- 1.0000 Hf++++ + 1.0000 S2-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -18.9936 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 81spe ] +* delG0f = N/A +* delG0f = -145.901 kcal/mol [calculated] +* delH0f = -149.000 kcal/mol [reported] +* S0PrTr = 23.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Hg2SO4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 02-jul-1993 +* mol.wt. = 497.244 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Hg 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Hg2SO4 1.0000 Hg2++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.5448 -6.1170 -6.8830 -7.6730 + -8.5555 -9.3883 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = -625.780 kj/mol [reported] +* delG0f = -625.780 kj/mol [calculated] +* delH0f = -743.090 kj/mol [reported] +* S0PrTr = 200.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Hg2SeO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 528.138 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Hg 3.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 Hg2SeO3 1.0000 Hg2++ + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -14.2132 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -297.400 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HgSeO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 327.548 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Hg 3.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 HgSeO3 1.0000 Hg++ + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -13.8957 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -284.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Hillebrandite Ca2SiO3(OH)2:0.17H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 14-may-1990 +* mol.wt. = 193.317 g/mol + V0PrTr = 71.790 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 2.0000 Ca 2.3400 H 5.1700 O + 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hillebrandite -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 Ca++ + 3.1700 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 39.9804 36.8190 33.0171 29.4948 + 26.0166 23.2516 20.9531 18.9281 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -592.900 kcal/mol [reported] +* delG0f = -592.900 kcal/mol [calculated] +* delH0f = -637.150 kcal/mol [reported] +* S0PrTr = 38.400 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.41040000E+02 +* T**1 = 0.22400000E-01 +* T**-2 = -0.74000000E+06 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +Hinsdalite Al3PPbSO8(OH)6 + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 21-apr-1992 +* mol.wt. = 581.224 g/mol + V0PrTr = 142.800 cm**3/mol [source: 86jen ] +**** + 6 element(s): + 3.0000 Al 6.0000 H 14.0000 O + 1.0000 P 1.0000 Pb 1.0000 S +**** + 7 species in aqueous dissociation reaction: + -1.0000 Hinsdalite -7.0000 H+ + 1.0000 HPO4-- 1.0000 Pb++ + 1.0000 SO4-- 3.0000 Al+++ + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.8218 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Hinsdalite -6.0000 H+ +* 1.0000 PO4--- 1.0000 Pb++ +* 1.0000 SO4-- 3.0000 Al+++ +* 6.0000 H2O +* ref-state data: +* logK = -2.500 [source: 80bal/nor] +* delG0f = -1120.306 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Holmium Ho + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 14-may-1990 +* mol.wt. = 164.930 g/mol + V0PrTr = 18.740 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Ho +**** + 5 species in aqueous dissociation reaction: + -1.0000 Holmium -3.0000 H+ + -0.7500 O2(g) 1.0000 Ho+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 198.8185 180.6360 159.7135 140.5778 + 121.6991 106.7410 94.5447 84.3442 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Holmium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 75.020 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.19256000E+02 +* T**1 = -0.13024000E-01 +* T**-.5 = 0.30961000E+03 +* T**-2 = -0.68162000E+06 +* T**2 = 0.16534000E-04 +* Tlimit = 1427.85C ++-------------------------------------------------------------------- +Ho(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 215.952 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 1.0000 Ho 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ho(OH)3 -3.0000 H+ + 1.0000 Ho+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.3852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Ho(OH)3 1.0000 Ho+++ +* 3.0000 OH- +* ref-state data: +* logK = -26.600 [source: 95spa/bru] +* delG0f = -310.474 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ho(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 215.952 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 1.0000 Ho 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ho(OH)3(am) -3.0000 H+ + 1.0000 Ho+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.7852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Ho(OH)3(am) 1.0000 Ho+++ +* 3.0000 OH- +* ref-state data: +* logK = -24.200 [source: 95spa/bru] +* delG0f = -307.200 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ho2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 509.888 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 2.0000 Ho 9.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ho2(CO3)3 -3.0000 H+ + 2.0000 Ho+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.8136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Ho2(CO3)3 2.0000 Ho+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -33.800 [source: 95spa/bru] +* delG0f = -747.484 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ho2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 377.859 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Ho 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ho2O3 -6.0000 H+ + 2.0000 Ho+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 47.3000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Ho2O3 -6.0000 H+ +* 2.0000 Ho+++ 3.0000 H2O +* ref-state data: +* logK = 47.300 [source: 95spa/bru] +* delG0f = -428.334 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HoF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 230.933 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 H 1.0000 Ho + 0.5000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 HoF3:.5H2O 0.5000 H2O + 1.0000 Ho+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 HoF3:.5H2O 0.5000 H2O +* 1.0000 Ho+++ 3.0000 F- +* ref-state data: +* logK = -16.400 [source: 95spa/bru] +* delG0f = -414.137 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +HoPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 440.054 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 20.0000 H 1.0000 Ho 14.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 HoPO4:10H2O -1.0000 H+ + 1.0000 HPO4-- 1.0000 Ho+++ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.8782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 HoPO4:10H2O 1.0000 Ho+++ +* 1.0000 PO4--- 10.0000 H2O +* ref-state data: +* logK = -24.200 [source: 95spa/bru] +* delG0f = -1004.792 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Hopeite Zn3(PO4)2:4H2O + sp.type = solid polymorph +* EQ3/6 = com, alt, pit + revised = 21-apr-1992 +* mol.wt. = 458.174 g/mol + V0PrTr = 150.700 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 8.0000 H 12.0000 O 2.0000 P + 3.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hopeite -2.0000 H+ + 2.0000 HPO4-- 3.0000 Zn++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -10.6563 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Hopeite 2.0000 PO4--- +* 3.0000 Zn++ 4.0000 H2O +* ref-state data: +* logK = -35.300 [source: 76smi/mar] +* delG0f = -867.509 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Huntite CaMg3(CO3)4 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-feb-1983 +* mol.wt. = 353.030 g/mol + V0PrTr = 122.900 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 4.0000 C 1.0000 Ca 3.0000 Mg + 12.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Huntite -4.0000 H+ + 1.0000 Ca++ 3.0000 Mg++ + 4.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.9081 10.3010 7.0008 3.6895 + 0.0002 -3.4647 -6.9953 -10.9953 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1004.710 kcal/mol [reported] +* delH0f = -1082.600 kcal/mol [reported] +* S0PrTr = 71.590 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.84170000E+02 +* T**1 = 0.42860000E-01 +* T**-2 = -0.20440000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Hydroboracite MgCaB6O11:6H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 07-dec-1983 +* mol.wt. = 413.334 g/mol + V0PrTr = 188.130 cm**3/mol [source: 73don ] +**** + 5 element(s): + 6.0000 B 1.0000 Ca 12.0000 H + 1.0000 Mg 17.0000 O +**** + 6 species in aqueous dissociation reaction: + -1.0000 Hydroboracite -4.0000 H+ + -1.0000 H2O 1.0000 Ca++ + 1.0000 Mg++ 6.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 20.3631 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 77bas ] +* delG0f = -1545.397 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Hydrocerussite Pb3(CO3)2(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 775.633 g/mol + V0PrTr = 126.320 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 2.0000 C 2.0000 H 8.0000 O + 3.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hydrocerussite -4.0000 H+ + 2.0000 H2O 2.0000 HCO3- + 3.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.8477 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Hydrocerussite -7.0000 OH- +* 2.0000 CO3-- 3.0000 Pb(OH)3- +* ref-state data: +* logK = -5.100 [source: 89smi/mar] +* delG0f = -408.549 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Hydromagnesite Mg5(CO3)4(OH)2:4H2O + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-feb-1983 +* mol.wt. = 467.638 g/mol + V0PrTr = 208.800 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 4.0000 C 10.0000 H 5.0000 Mg + 18.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hydromagnesite -6.0000 H+ + 4.0000 HCO3- 5.0000 Mg++ + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 35.5731 30.8539 25.2242 19.9126 + 14.3962 9.5952 5.0396 0.2069 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1401.687 kcal/mol [reported] +* delH0f = -1557.090 kcal/mol [reported] +* S0PrTr = 129.380 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.14146000E+03 +* T**1 = 0.65280000E-01 +* T**-2 = -0.21670000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Hydrophilite CaCl2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 14-may-1990 +* mol.wt. = 110.983 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Ca 2.0000 Cl +**** + 3 species in aqueous dissociation reaction: + -1.0000 Hydrophilite 1.0000 Ca++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.0180 11.7916 10.1902 8.5281 + 6.6516 4.9103 3.2099 1.3919 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -748.063 kj/mol [reported] +* delG0f = -748.063 kj/mol [calculated] +* delH0f = -795.800 kj/mol [reported] +* S0PrTr = 104.600 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.76846000E+02 +* T**2 = 0.66490000E-05 +* T**-3 = -0.12847000E+09 +* Tlimit = 781.85C ++-------------------------------------------------------------------- +Hydroxylapatite Ca5(OH)(PO4)3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 14-may-1990 +* mol.wt. = 502.311 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 5.0000 Ca 1.0000 H 13.0000 O + 3.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hydroxylapatite -4.0000 H+ + 1.0000 H2O 3.0000 HPO4-- + 5.0000 Ca++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.2732 -3.0746 -6.9552 -11.1769 + -16.2217 -21.2242 -26.4821 -32.5216 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -6286.093 kj/mol [reported] +* delG0f = -6286.093 kj/mol [calculated] +* delH0f = -6669.259 kj/mol [reported] +* S0PrTr = 390.370 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.38776000E+03 +* T**1 = 0.11856000E+00 +* T**-.5 = 0.18112000E+04 +* T**-2 = -0.12703000E+08 +* Tlimit = 1226.85C ++-------------------------------------------------------------------- +Hydrozincite Zn5(OH)6(CO3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 549.012 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 C 6.0000 H 12.0000 O + 5.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hydrozincite -8.0000 H+ + 2.0000 HCO3- 5.0000 Zn++ + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 30.3076 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* 1.0000 Hydrozincite -6.0000 H2O +* -5.0000 Zn++ -2.0000 CO3-- +* 6.0000 H+ +* ref-state data: +* logK = -9.650 [source: 69sch/rei] +* delG0f = -755.343 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Iodine I2 + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 14-may-1990 +* mol.wt. = 253.809 g/mol + V0PrTr = 51.290 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 2.0000 I +**** + 5 species in aqueous dissociation reaction: + -1.0000 Iodine -1.0000 H2O + 0.5000 O2(g) 2.0000 H+ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -26.1950 -23.3593 -20.2960 -17.7028 + -15.4067 -13.8266 -12.9361 -12.5834 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Iodine +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 116.140 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.54440000E+02 +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.37872000E+02 +* T**1 = 0.34318000E-03 +* T**-.5 = -0.95174000E+01 +* T**-2 = -0.48784000E+05 +* T**2 = 0.12026000E-06 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Ice H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 25-jul-1989 +* mol.wt. = 18.015 g/mol + V0PrTr = 19.635 cm**3/mol [source: 67rob/bet] +**** + 2 element(s): + 2.0000 H 1.0000 O +**** + 2 species in aqueous dissociation reaction: + -1.0000 Ice 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.0467 0.1387 0.2855 0.4670 + 0.7019 0.9378 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 87kee/rup ] +* delG0f = N/A +* delG0f = -56.498 kcal/mol [calculated] +* delH0f = -69.930 kcal/mol [reported] +* S0PrTr = 10.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Illite K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-jun-1990 +* mol.wt. = 383.901 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 2.3000 Al 2.0000 H 0.6000 K + 0.2500 Mg 12.0000 O 3.5000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Illite -8.0000 H+ + 0.2500 Mg++ 0.6000 K+ + 2.3000 Al+++ 3.5000 SiO2(aq) + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.3860 9.0260 5.5551 2.0473 + -1.5896 -4.6120 -7.2534 -9.7110 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1303.971 kcal/mol [reported] +* delG0f = -1303.971 kcal/mol [calculated] +* delH0f = -1394.668 kcal/mol [reported] +* S0PrTr = 63.590 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.86044000E+02 +* T**1 = 0.38570000E-01 +* T**-2 = -0.17820000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Ilmenite FeTiO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 151.725 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Fe 3.0000 O 1.0000 Ti +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ilmenite -2.0000 H+ + -1.0000 H2O 1.0000 Fe++ + 1.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.9046 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 79rob/hem ] +* delG0f = -1159.170 kj/mol [reported] +* delG0f = -1159.170 kj/mol [calculated] +* delH0f = -1236.622 kj/mol [reported] +* S0PrTr = 105.860 j/(mol*K) [reported] +* Cp coefficients [source: 88ber units: jou] +* T**0 = 0.15000000E+03 +* T**-.5 = -0.44160000E+03 +* T**-2 = -0.33237000E+07 +* T**-3 = 0.34815000E+09 +* Tlimit = 963.85C ++-------------------------------------------------------------------- +Indium In + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 114.820 g/mol + V0PrTr = 15.753 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 In +**** + 5 species in aqueous dissociation reaction: + -1.0000 Indium -3.0000 H+ + -0.7500 O2(g) 1.0000 In+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 88.4998 79.4811 69.0785 59.5454 + 50.1115 42.6073 36.4048 31.1562 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Indium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 57.840 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.29024000E+03 +* T**1 = -0.48417000E+00 +* T**-.5 = -0.29213000E+04 +* T**-2 = 0.82737000E+06 +* T**2 = 0.45808000E-03 +* T**-3 = -0.29213000E+04 +* Tlimit = 156.61C +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.16334000E+02 +* T**1 = 0.54841000E-02 +* T**-.5 = 0.27803000E+03 +* T**-2 = -0.44951000E+06 +* T**2 = -0.10873000E-05 +* T**-3 = 0.27803000E+03 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Jadeite NaAl(SiO3)2 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 202.139 g/mol + V0PrTr = 60.400 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Al 1.0000 Na 6.0000 O + 2.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Jadeite -4.0000 H+ + 1.0000 Al+++ 1.0000 Na+ + 2.0000 H2O 2.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.5242 8.3888 6.6731 4.9400 + 3.1581 1.6938 0.4184 -0.7838 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -679.445 kcal/mol [reported] +* delH0f = -722.116 kcal/mol [reported] +* S0PrTr = 31.900 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.48160000E+02 +* T**1 = 0.11420000E-01 +* T**-2 = -0.11870000E+07 +* Tlimit = 1126.85C ++-------------------------------------------------------------------- +Jarosite KFe3(SO4)2(OH)6 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-mar-1990 +* mol.wt. = 500.811 g/mol + V0PrTr = 156.750 cm**3/mol [source: 73don ] +**** + 5 element(s): + 3.0000 Fe 6.0000 H 1.0000 K + 14.0000 O 2.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 Jarosite -6.0000 H+ + 1.0000 K+ 2.0000 SO4-- + 3.0000 Fe+++ 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.4370 -9.3706 -13.0209 -16.5410 + -20.2828 -23.6696 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 75kas/bor ] +* delG0f = -788.640 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 131.240 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Jarosite-Na Fe3(SO4)2(OH)6 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-dec-1984 +* mol.wt. = 484.702 g/mol + V0PrTr = 168.420 cm**3/mol [source: 74rob/rap] +**** + 5 element(s): + 3.0000 Fe 6.0000 H 1.0000 Na + 14.0000 O 2.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 Jarosite-Na -6.0000 H+ + 1.0000 Na+ 2.0000 SO4-- + 3.0000 Fe+++ 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.4482 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 75kas/bor ] +* delG0f = -778.370 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Potassium K + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 15-may-1990 +* mol.wt. = 39.098 g/mol + V0PrTr = 45.360 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 K +**** + 5 species in aqueous dissociation reaction: + -1.0000 Potassium -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 76.5945 70.2615 62.9939 56.3758 + 49.8758 44.7666 40.5739 37.1383 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Potassium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 64.680 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.29550000E+02 +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.89054000E+01 +* T**1 = 0.15236000E-01 +* T**-.5 = 0.78457000E+03 +* T**-2 = -0.77864000E+06 +* Tlimit = 756.85C ++-------------------------------------------------------------------- +K-Feldspar KAlSi3O8 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 278.332 g/mol + V0PrTr = 108.870 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Al 1.0000 K 8.0000 O + 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 K-Feldspar -4.0000 H+ + 1.0000 Al+++ 1.0000 K+ + 2.0000 H2O 3.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.2168 -0.2753 -0.9610 -1.8555 + -2.8681 -3.7528 -4.5737 -5.4136 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -895.374 kcal/mol [reported] +* delH0f = -949.188 kcal/mol [reported] +* S0PrTr = 51.130 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.76617000E+02 +* T**1 = 0.43110000E-02 +* T**-2 = -0.29945000E+07 +* Tlimit = 1126.85C ++-------------------------------------------------------------------- +K2CO3:1.5H2O + sp.type = solid +* EQ3/6 = com, alt, hmw + revised = 03-sep-1985 +* mol.wt. = 165.229 g/mol + V0PrTr = 80.880 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 C 3.0000 H 2.0000 K + 4.5000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 K2CO3:1.5H2O -1.0000 H+ + 1.0000 HCO3- 1.5000 H2O + 2.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 13.3785 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -342.082 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +K2O + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 08-aug-1984 +* mol.wt. = 94.196 g/mol + V0PrTr = 40.380 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 K 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 K2O -2.0000 H+ + 1.0000 H2O 2.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 90.8786 84.0405 76.1918 69.0369 + 62.0095 56.4745 51.9938 48.2754 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -77.056 kcal/mol [reported] +* delH0f = -86.800 kcal/mol [reported] +* S0PrTr = 22.500 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.18510000E+02 +* T**1 = 0.86500000E-02 +* T**-2 = -0.88000000E+05 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +K2Se + sp.type = solid +* EQ3/6 = com, alt + revised = 27-mar-1990 +* mol.wt. = 157.157 g/mol + V0PrTr = 68.630 cm**3/mol [source: 73don ] +**** + 2 element(s): + 2.0000 K 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 K2Se 1.0000 Se-- + 2.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.1749 11.2925 10.2803 9.3868 + 8.5557 7.9314 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -88.714 kcal/mol [calculated] +* delH0f = -92.000 kcal/mol [reported] +* S0PrTr = 30.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +K2UO4 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 380.223 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 K 4.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 K2UO4 -4.0000 H+ + 1.0000 UO2++ 2.0000 H2O + 2.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 36.7030 33.8714 30.7216 27.9642 + 25.4032 23.5386 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1798.499 kj/mol [reported] +* delG0f = -1798.499 kj/mol [calculated] +* delH0f = -1920.700 kj/mol [reported] +* S0PrTr = 180.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +K3H(SO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 17-dec-1986 +* mol.wt. = 310.430 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 H 3.0000 K 8.0000 O + 2.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 K3H(SO4)2 1.0000 H+ + 2.0000 SO4-- 3.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.6233 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -563.333 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +K8H4(CO3)6:3H2O + sp.type = solid +* EQ3/6 = com, alt, hmw + revised = 03-sep-1985 +* mol.wt. = 730.919 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 6.0000 C 10.0000 H 8.0000 K + 21.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 K8H4(CO3)6:3H2O -2.0000 H+ + 3.0000 H2O 6.0000 HCO3- + 8.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 27.7099 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -1514.032 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +KAl(SO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 01-feb-1983 +* mol.wt. = 258.207 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Al 1.0000 K 8.0000 O + 2.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 KAl(SO4)2 1.0000 Al+++ + 1.0000 K+ 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.4018 3.3647 0.5536 -2.4708 + -6.0129 -9.4309 -12.9075 -16.7517 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -2239.790 kj/mol [reported] +* delG0f = -2239.790 kj/mol [calculated] +* delH0f = -2470.150 kj/mol [reported] +* S0PrTr = 204.600 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.23700000E+03 +* T**1 = 0.78000002E-01 +* T**-2 = -0.59884000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +KBr + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 119.002 g/mol + V0PrTr = 43.280 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 1.0000 Br 1.0000 K +**** + 3 species in aqueous dissociation reaction: + -1.0000 KBr 1.0000 Br- + 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.7063 1.0691 1.3913 1.5950 + 1.6831 1.6288 1.4380 1.0639 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -380.660 kj/mol [reported] +* delG0f = -380.416 kj/mol [calculated] +* delH0f = -393.798 kj/mol [reported] +* S0PrTr = 95.900 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.43924000E+02 +* T**1 = 0.58546000E-01 +* T**-.5 = 0.17173000E+04 +* T**-2 = -0.18391000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +KMgCl3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 01-feb-1983 +* mol.wt. = 169.761 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Cl 1.0000 K 1.0000 Mg +**** + 4 species in aqueous dissociation reaction: + -1.0000 KMgCl3 1.0000 K+ + 1.0000 Mg++ 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.2972 21.2618 18.7123 16.1870 + 13.4574 11.0114 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = N/A +* delG0f = -1008.954 kj/mol [calculated] +* delH0f = -1086.600 kj/mol [reported] +* S0PrTr = 171.544 j/(mol*K) [reported] ++-------------------------------------------------------------------- +KMgCl3:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 01-feb-1983 +* mol.wt. = 205.792 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 3.0000 Cl 4.0000 H 1.0000 K + 1.0000 Mg 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 KMgCl3:2H2O 1.0000 K+ + 1.0000 Mg++ 2.0000 H2O + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.1470 13.9755 12.5005 11.0513 + 9.4913 8.0661 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = N/A +* delG0f = -1524.906 kj/mol [calculated] +* delH0f = -1714.200 kj/mol [reported] +* S0PrTr = 263.590 j/(mol*K) [reported] ++-------------------------------------------------------------------- +KNaCO3:6H2O + sp.type = solid +* EQ3/6 = com, alt, hmw + revised = 03-sep-1985 +* mol.wt. = 230.189 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 1.0000 C 12.0000 H 1.0000 K + 1.0000 Na 9.0000 O +**** + 6 species in aqueous dissociation reaction: + -1.0000 KNaCO3:6H2O -1.0000 H+ + 1.0000 HCO3- 1.0000 K+ + 1.0000 Na+ 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 10.2593 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -596.513 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +KTcO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 201.096 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 K 4.0000 O 1.0000 Tc +**** + 3 species in aqueous dissociation reaction: + -1.0000 KTcO4 1.0000 K+ + 1.0000 TcO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.1519 -2.2667 -1.3219 -0.5150 + 0.2386 0.8181 1.3178 1.7863 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 83rar ] +* delG0f = -919.200 kj/mol [reported] +* delG0f = -919.200 kj/mol [calculated] +* delH0f = -1022.200 kj/mol [reported] +* S0PrTr = 164.780 j/(mol*K) [reported] +* Cp coefficients [source: 83rar units: jou] +* T**0 = 0.12330000E+03 ++-------------------------------------------------------------------- +KUO2AsO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-apr-1990 +* mol.wt. = 448.045 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 As 1.0000 K 6.0000 O + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 KUO2AsO4 -2.0000 H+ + 1.0000 H2AsO4- 1.0000 K+ + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.1741 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2012.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Kainite KMgClSO4:3H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 248.965 g/mol + V0PrTr = 115.300 cm**3/mol [source: 73don ] +**** + 6 element(s): + 1.0000 Cl 6.0000 H 1.0000 K + 1.0000 Mg 7.0000 O 1.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 Kainite 1.0000 Cl- + 1.0000 K+ 1.0000 Mg++ + 1.0000 SO4-- 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.3114 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -555.812 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Kalicinite KHCO3 + sp.type = solid +* EQ3/6 = com, alt, hmw + revised = 03-sep-1985 +* mol.wt. = 100.115 g/mol + V0PrTr = 46.140 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 K + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Kalicinite 1.0000 HCO3- + 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.2837 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -207.405 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Kalsilite KAlSiO4 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 06-jul-1994 +* mol.wt. = 158.163 g/mol + V0PrTr = 59.890 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Al 1.0000 K 4.0000 O + 1.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Kalsilite -4.0000 H+ + 1.0000 Al+++ 1.0000 K+ + 1.0000 SiO2(aq) 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.5168 10.8987 8.8107 6.7995 + 4.7473 3.0500 1.5675 0.1902 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -481.750 kcal/mol [reported] +* delH0f = -509.408 kcal/mol [reported] +* S0PrTr = 31.850 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.29430000E+02 +* T**1 = 0.17360000E-01 +* T**-2 = -0.53200000E+06 +* Tlimit = 536.85C +* delH0tr = 0.160 kcal/mol ++-------------------------------------------------------------------- +Kaolinite Al2Si2O5(OH)4 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 258.160 g/mol + V0PrTr = 99.520 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 Al 4.0000 H 9.0000 O + 2.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Kaolinite -6.0000 H+ + 2.0000 Al+++ 2.0000 SiO2(aq) + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.0182 6.8101 3.8468 0.9541 + -2.0187 -4.5022 -6.7083 -8.8022 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -905.614 kcal/mol [reported] +* delH0f = -982.221 kcal/mol [reported] +* S0PrTr = 48.530 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.72770000E+02 +* T**1 = 0.29200000E-01 +* T**-2 = -0.21520000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Karelianite V2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 149.881 g/mol + V0PrTr = 29.850 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 3.0000 O 2.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 Karelianite -6.0000 H+ + 2.0000 V+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.5476 9.9424 7.0104 4.3577 + 1.7440 -0.3087 -1.9902 -3.4069 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1139.300 kj/mol [reported] +* delG0f = -1139.300 kj/mol [calculated] +* delH0f = -1218.800 kj/mol [reported] +* S0PrTr = 98.300 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.57989000E+02 +* T**1 = 0.41200000E-01 +* T**-.5 = 0.13510000E+04 +* T**-2 = -0.38718000E+07 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Kasolite Pb(UO2)SiO4:H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 24-jun-1985 +* mol.wt. = 587.326 g/mol + V0PrTr = 92.380 cm**3/mol [source: 73don ] +**** + 5 element(s): + 2.0000 H 7.0000 O 1.0000 Pb + 1.0000 Si 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 Kasolite -4.0000 H+ + 1.0000 Pb++ 1.0000 SiO2(aq) + 1.0000 UO2++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.2524 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82hem ] +* delG0f = -2480.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Katoite Ca3Al2H12O12 + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 378.285 g/mol + V0PrTr = 149.520 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 2.0000 Al 3.0000 Ca 12.0000 H + 12.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Katoite -12.0000 H+ + 2.0000 Al+++ 3.0000 Ca++ + 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 78.9437 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* alternate name = Hydrogrossular +* ref-state data [source: 82sar/bar ] +* delG0f = -1202.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Kieserite MgSO4:H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 138.384 g/mol + V0PrTr = 56.600 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 2.0000 H 1.0000 Mg 5.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Kieserite 1.0000 H2O + 1.0000 Mg++ 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.2670 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -343.487 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Klockmannite CuSe + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 142.506 g/mol + V0PrTr = 23.280 cm**3/mol [source: 67rob/bet] +**** + 2 element(s): + 1.0000 Cu 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 Klockmannite 1.0000 Cu++ + 1.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -44.3774 -41.6172 -38.4610 -35.5668 + -32.7034 -30.4587 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -10.201 kcal/mol [calculated] +* delH0f = -10.000 kcal/mol [reported] +* S0PrTr = 18.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Krutaite CuSe2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 221.466 g/mol + V0PrTr = 35.950 cm**3/mol [source: 73don ] +**** + 2 element(s): + 1.0000 Cu 2.0000 Se +**** + 6 species in aqueous dissociation reaction: + -1.0000 Krutaite -1.0000 H2O + 0.5000 O2(g) 1.0000 Cu++ + 2.0000 H+ 2.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -114.7281 -106.2410 -96.5493 -87.7133 + -79.0229 -72.2092 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78vau/cra ] +* delG0f = -10.800 kcal/mol [reported] +* delG0f = -10.776 kcal/mol [calculated] +* delH0f = -11.500 kcal/mol [reported] +* S0PrTr = 25.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Kyanite Al2SiO5 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 27-jan-1988 +* mol.wt. = 162.046 g/mol + V0PrTr = 44.090 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 2.0000 Al 5.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Kyanite -6.0000 H+ + 1.0000 SiO2(aq) 2.0000 Al+++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.2389 15.6740 11.3116 7.1829 + 2.9771 -0.5155 -3.5722 -6.3905 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -580.956 kcal/mol [reported] +* delH0f = -616.897 kcal/mol [reported] +* S0PrTr = 20.000 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.41393132E+02 +* T**1 = 0.68164626E-02 +* T**-2 = -0.12882104E+07 +* Tlimit = 192.85C ++-------------------------------------------------------------------- +Lanthanum La + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 138.905 g/mol + V0PrTr = 22.470 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 La +**** + 5 species in aqueous dissociation reaction: + -1.0000 Lanthanum -3.0000 H+ + -0.7500 O2(g) 1.0000 La+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 200.7623 182.5418 161.5669 142.3765 + 123.4399 108.4360 96.2056 85.9617 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Lanthanum +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 56.900 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.16025000E-01 +* T**-.5 = 0.48183000E+03 +* T**-2 = -0.49617000E+06 +* Tlimit = 276.85C +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.19885000E-01 +* T**-.5 = 0.44020000E+03 +* T**-2 = -0.76150000E+06 +* Tlimit = 860.85C ++-------------------------------------------------------------------- +La(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 13-aug-1996 +* mol.wt. = 189.928 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 1.0000 La 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(OH)3 -3.0000 H+ + 1.0000 La+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 20.2852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 La(OH)3 1.0000 La+++ +* 3.0000 OH- +* ref-state data: +* logK = -21.700 [source: 95spa/bru] +* delG0f = -306.389 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +La(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 13-aug-1996 +* mol.wt. = 189.928 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 1.0000 La 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La(OH)3(am) -3.0000 H+ + 1.0000 La+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 23.4852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 La(OH)3(am) 1.0000 La+++ +* 3.0000 OH- +* ref-state data: +* logK = -18.500 [source: 95spa/bru] +* delG0f = -302.024 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +La2(CO3)3:8H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 13-aug-1996 +* mol.wt. = 601.961 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 C 16.0000 H 2.0000 La + 17.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 La2(CO3)3:8H2O -3.0000 H+ + 2.0000 La+++ 3.0000 HCO3- + 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.3136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 La2(CO3)3:8H2O 2.0000 La+++ +* 3.0000 CO3-- 8.0000 H2O +* ref-state data: +* logK = -35.300 [source: 95spa/bru] +* delG0f = -1208.232 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +La2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 13-aug-1996 +* mol.wt. = 325.809 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 La 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 La2O3 -6.0000 H+ + 2.0000 La+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 66.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 La2O3 -6.0000 H+ +* 2.0000 La+++ 3.0000 H2O +* ref-state data: +* logK = 66.200 [source: 95spa/bru] +* delG0f = -407.750 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +LaCl3 + sp.type = solid +* EQ3/6 = com, alt + revised = 13-aug-1996 +* mol.wt. = 245.264 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Cl 1.0000 La +**** + 3 species in aqueous dissociation reaction: + -1.0000 LaCl3 1.0000 La+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 LaCl3 1.0000 La+++ +* 3.0000 Cl- +* ref-state data: +* logK = 14.400 [source: 95spa/bru] +* delG0f = -238.492 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +LaCl3:7H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 13-aug-1996 +* mol.wt. = 371.371 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 Cl 14.0000 H 1.0000 La + 7.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LaCl3:7H2O 1.0000 La+++ + 3.0000 Cl- 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 LaCl3:7H2O 1.0000 La+++ +* 3.0000 Cl- 7.0000 H2O +* ref-state data: +* logK = 4.700 [source: 95spa/bru] +* delG0f = -648.539 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +LaF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 13-aug-1996 +* mol.wt. = 204.908 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 H 1.0000 La + 0.5000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LaF3:.5H2O 0.5000 H2O + 1.0000 La+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -18.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 LaF3:.5H2O 0.5000 H2O +* 1.0000 La+++ 3.0000 F- +* ref-state data: +* logK = -18.700 [source: 95spa/bru] +* delG0f = -419.875 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +LaPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 13-aug-1996 +* mol.wt. = 414.030 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 20.0000 H 1.0000 La 14.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 LaPO4:10H2O -1.0000 H+ + 1.0000 HPO4-- 1.0000 La+++ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.3782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 LaPO4:10H2O 1.0000 La+++ +* 1.0000 PO4--- 10.0000 H2O +* ref-state data: +* logK = -24.700 [source: 95spa/bru] +* delG0f = -1008.074 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Lammerite Cu3(AsO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-apr-1990 +* mol.wt. = 468.476 g/mol + V0PrTr = 89.060 cm**3/mol [source: 86jen ] +**** + 3 element(s): + 2.0000 As 3.0000 Cu 8.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Lammerite -4.0000 H+ + 2.0000 H2AsO4- 3.0000 Cu++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.5542 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1300.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Lanarkite Pb2(SO4)O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 29-sep-1996 +* mol.wt. = 526.463 g/mol + V0PrTr = 76.080 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 5.0000 O 2.0000 Pb 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Lanarkite -2.0000 H+ + 1.0000 H2O 1.0000 SO4-- + 2.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.1947 -0.4692 -0.9502 -1.5170 + -2.2390 -3.0257 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1032.100 kj/mol [reported] +* delG0f = -1032.100 kj/mol [calculated] +* delH0f = -1171.500 kj/mol [reported] +* S0PrTr = 206.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Lansfordite MgCO3:5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 01-feb-1983 +* mol.wt. = 174.391 g/mol + V0PrTr = 100.800 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 C 10.0000 H 1.0000 Mg + 8.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Lansfordite -1.0000 H+ + 1.0000 HCO3- 1.0000 Mg++ + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.8409 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2199.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Larnite Ca2SiO4 + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 30-mar-1990 +* mol.wt. = 172.239 g/mol + V0PrTr = 51.600 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 2.0000 Ca 4.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Larnite -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 Ca++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 42.0008 38.4665 34.2083 30.2389 + 26.2869 23.1192 20.4717 18.1391 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -524.190 kcal/mol [reported] +* delG0f = -524.328 kcal/mol [calculated] +* delH0f = -551.740 kcal/mol [reported] +* S0PrTr = 30.500 cal/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.24871001E+03 +* T**1 = -0.10000000E-02 +* T**-.5 = -0.20520000E+04 +* T**-2 = -0.90774000E+05 +* Tlimit = 696.85C ++-------------------------------------------------------------------- +Laumontite CaAl2Si4O12:4H2O + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 470.437 g/mol + V0PrTr = 207.550 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 2.0000 Al 1.0000 Ca 8.0000 H + 16.0000 O 4.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Laumontite -8.0000 H+ + 1.0000 Ca++ 2.0000 Al+++ + 4.0000 SiO2(aq) 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.1960 13.6667 9.9495 6.2249 + 2.4036 -0.7365 -3.4701 -6.0386 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1596.823 kcal/mol [reported] +* delH0f = -1728.664 kcal/mol [reported] +* S0PrTr = 116.100 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.12320000E+03 +* T**1 = 0.44470000E-01 +* T**-2 = -0.16430000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Laurite RuS2 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-mar-1983 +* mol.wt. = 165.202 g/mol + V0PrTr = 26.440 cm**3/mol [source: 67rob/bet] +**** + 2 element(s): + 1.0000 Ru 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Laurite 1.0000 Ru++ + 1.0000 S2-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -73.2649 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -188.400 kj/mol [reported] +* delG0f = -188.400 kj/mol [calculated] +* delH0f = -199.500 kj/mol [reported] +* S0PrTr = 55.200 j/(mol*K) [reported] +* Cp coefficients [source: 85rar 1 units: jou] +* T**0 = 0.66529999E+02 ++-------------------------------------------------------------------- +Lawrencite FeCl2 + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 126.752 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Cl 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 Lawrencite 1.0000 Fe++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.3717 9.0945 7.4317 5.7146 + 3.7858 2.0035 0.2684 -1.5798 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -302.172 kj/mol [reported] +* delG0f = -302.172 kj/mol [calculated] +* delH0f = -341.650 kj/mol [reported] +* S0PrTr = 117.950 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.11231000E+03 +* T**1 = 0.89510000E-01 +* T**-.5 = 0.37897000E+04 +* T**-2 = -0.51145000E+07 +* Tlimit = 676.85C ++-------------------------------------------------------------------- +Lawsonite CaAl2Si2O7(OH)2:H2O + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 22-feb-1983 +* mol.wt. = 314.238 g/mol + V0PrTr = 101.320 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 2.0000 Al 1.0000 Ca 4.0000 H + 10.0000 O 2.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Lawsonite -8.0000 H+ + 1.0000 Ca++ 2.0000 Al+++ + 2.0000 SiO2(aq) 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.9075 22.2132 17.5369 13.0781 + 8.5561 4.8295 1.5775 -1.4477 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1073.408 kcal/mol [reported] +* delH0f = -1158.104 kcal/mol [reported] +* S0PrTr = 55.800 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.81800000E+02 +* T**1 = 0.23360000E-01 +* T**-2 = -0.16260000E+07 +* Tlimit = 574.85C ++-------------------------------------------------------------------- +Leonite K2Mg(SO4)2:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 366.690 g/mol + V0PrTr = 166.300 cm**3/mol [source: 73don ] +**** + 5 element(s): + 8.0000 H 2.0000 K 1.0000 Mg + 12.0000 O 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Leonite 1.0000 Mg++ + 2.0000 K+ 2.0000 SO4-- + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.1123 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -831.746 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Lithium Li + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 15-may-1990 +* mol.wt. = 6.941 g/mol + V0PrTr = 13.017 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Li +**** + 5 species in aqueous dissociation reaction: + -1.0000 Lithium -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Li+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 78.8045 72.0376 64.3022 57.2774 + 50.4041 45.0209 40.6542 37.0502 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Lithium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 29.120 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.38655000E+02 +* T**1 = 0.67350000E-01 +* T**-.5 = 0.85537000E+03 +* T**-2 = -0.55142000E+06 +* Tlimit = 180.55C +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.11835000E+02 +* T**1 = 0.91183000E-02 +* T**-.5 = 0.31789000E+03 +* T**2 = -0.22265000E-05 +* Tlimit = 1344.85C ++-------------------------------------------------------------------- +Li2Se + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 92.842 g/mol + V0PrTr = 34.580 cm**3/mol [source: 73don ] +**** + 2 element(s): + 2.0000 Li 1.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 Li2Se -1.5000 O2(g) + 1.0000 SeO3-- 2.0000 Li+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 109.0858 98.4866 86.1982 74.8759 + 63.5928 54.5067 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -93.906 kcal/mol [calculated] +* delH0f = -96.000 kcal/mol [reported] +* S0PrTr = 17.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Li2UO4 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 315.909 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Li 4.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Li2UO4 -4.0000 H+ + 1.0000 UO2++ 2.0000 H2O + 2.0000 Li+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 30.7781 27.8421 24.6282 21.8653 + 19.3513 17.5603 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1853.190 kj/mol [reported] +* delG0f = -1853.190 kj/mol [calculated] +* delH0f = -1968.200 kj/mol [reported] +* S0PrTr = 133.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +LiUO2AsO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-apr-1990 +* mol.wt. = 415.888 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 As 1.0000 Li 6.0000 O + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 LiUO2AsO4 -2.0000 H+ + 1.0000 H2AsO4- 1.0000 Li+ + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.7862 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2002.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Lime CaO + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 06-jul-1993 +* mol.wt. = 56.077 g/mol + V0PrTr = 16.764 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Ca 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Lime -2.0000 H+ + 1.0000 Ca++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 35.6809 32.5761 29.0106 25.7563 + 22.5452 19.9878 17.8747 16.0584 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -144.366 kcal/mol [reported] +* delH0f = -151.790 kcal/mol [reported] +* S0PrTr = 9.500 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11670000E+02 +* T**1 = 0.10800000E-02 +* T**-2 = -0.15600000E+06 +* Tlimit = 1726.85C ++-------------------------------------------------------------------- +Linnaeite Co3S4 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 305.064 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Co 4.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Linnaeite -4.0000 H+ + 1.0000 Co++ 2.0000 Co+++ + 4.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -113.8470 -106.9017 -99.3948 -92.9886 + -87.2603 -83.4151 -81.1117 -80.3315 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78vau/cra ] +* delG0f = -83.400 kcal/mol [reported] +* delG0f = -83.400 kcal/mol [calculated] +* delH0f = -85.800 kcal/mol [reported] +* S0PrTr = 44.100 cal/(mol*K) [reported] +* Cp coefficients [source: 78vau/cra units: cal] +* T**0 = 0.39720000E+02 ++-------------------------------------------------------------------- +Litharge PbO + sp.type = solid polymorph +* EQ3/6 = com, alt, pit + revised = 29-sep-1996 +* mol.wt. = 223.199 g/mol + V0PrTr = 23.910 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 1.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Litharge -2.0000 H+ + 1.0000 H2O 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.6961 12.6388 11.4362 10.3634 + 9.3348 8.5352 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -188.930 kj/mol [reported] +* delG0f = -188.930 kj/mol [calculated] +* delH0f = -218.990 kj/mol [reported] +* S0PrTr = 66.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Lopezite K2Cr2O7 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1984 +* mol.wt. = 294.185 g/mol + V0PrTr = 109.930 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 Cr 2.0000 K 7.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Lopezite -1.0000 H2O + 2.0000 CrO4-- 2.0000 H+ + 2.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -18.8865 -17.4366 -16.0809 -15.1262 + -14.5422 -14.4936 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = -450.000 kcal/mol [reported] +* delG0f = -450.000 kcal/mol [calculated] +* delH0f = -492.900 kcal/mol [reported] +* S0PrTr = 69.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Lutetium Lu + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 174.967 g/mol + V0PrTr = 17.770 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Lu +**** + 5 species in aqueous dissociation reaction: + -1.0000 Lutetium -3.0000 H+ + -0.7500 O2(g) 1.0000 Lu+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 197.2799 179.1700 158.3322 139.2750 + 120.4745 105.5781 93.4311 83.2713 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Lutetium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 50.960 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.17027000E+02 +* T**-.5 = 0.20438000E+03 +* T**-2 = -0.24228000E+06 +* T**2 = 0.70407000E-05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Lu(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 225.989 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 1.0000 Lu 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Lu(OH)3 -3.0000 H+ + 1.0000 Lu+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.4852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Lu(OH)3 1.0000 Lu+++ +* 3.0000 OH- +* ref-state data: +* logK = -27.500 [source: 95spa/bru] +* delG0f = -309.702 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Lu(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 225.989 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 1.0000 Lu 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Lu(OH)3(am) -3.0000 H+ + 1.0000 Lu+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 18.9852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Lu(OH)3(am) 1.0000 Lu+++ +* 3.0000 OH- +* ref-state data: +* logK = -23.000 [source: 95spa/bru] +* delG0f = -303.563 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Lu2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 529.962 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 2.0000 Lu 9.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Lu2(CO3)3 -3.0000 H+ + 2.0000 Lu+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.0136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Lu2(CO3)3 2.0000 Lu+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -33.000 [source: 95spa/bru] +* delG0f = -742.393 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Lu2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 397.932 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Lu 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Lu2O3 -6.0000 H+ + 2.0000 Lu+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 45.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Lu2O3 -6.0000 H+ +* 2.0000 Lu+++ 3.0000 H2O +* ref-state data: +* logK = 45.000 [source: 95spa/bru] +* delG0f = -427.472 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +LuF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 240.970 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 H 1.0000 Lu + 0.5000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 LuF3:.5H2O 0.5000 H2O + 1.0000 Lu+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -15.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 LuF3:.5H2O 0.5000 H2O +* 1.0000 Lu+++ 3.0000 F- +* ref-state data: +* logK = -15.900 [source: 95spa/bru] +* delG0f = -411.455 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +LuPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 450.091 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 20.0000 H 1.0000 Lu 14.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 LuPO4:10H2O -1.0000 H+ + 1.0000 HPO4-- 1.0000 Lu+++ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.6782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 LuPO4:10H2O 1.0000 Lu+++ +* 1.0000 PO4--- 10.0000 H2O +* ref-state data: +* logK = -24.000 [source: 95spa/bru] +* delG0f = -1002.519 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Magnesiochromite MgCr2O4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 05-apr-1988 +* mol.wt. = 192.295 g/mol + V0PrTr = 43.564 cm**3/mol [source: 88smy/bis] +**** + 3 element(s): + 2.0000 Cr 1.0000 Mg 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Magnesiochromite -8.0000 H+ + 1.0000 Mg++ 2.0000 Cr+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 26.6114 21.6927 16.2205 11.4227 + 6.9154 3.5473 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* alternate name = Picrochromite +* ref-state data [source: 82wag/eva ] +* delG0f = -1668.900 kj/mol [reported] +* delG0f = -1669.041 kj/mol [calculated] +* delH0f = -1783.600 kj/mol [reported] +* S0PrTr = 106.020 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Magnesite MgCO3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-feb-1983 +* mol.wt. = 84.314 g/mol + V0PrTr = 28.018 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 C 1.0000 Mg 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Magnesite -1.0000 H+ + 1.0000 HCO3- 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9734 2.2936 1.4383 0.5875 + -0.3520 -1.2275 -2.1152 -3.1178 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -245.658 kcal/mol [reported] +* delH0f = -265.630 kcal/mol [reported] +* S0PrTr = 15.700 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.19731000E+02 +* T**1 = 0.12539000E-01 +* T**-2 = -0.47480000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Magnetite Fe3O4 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 15-jun-1984 +* mol.wt. = 231.539 g/mol + V0PrTr = 44.524 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 3.0000 Fe 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Magnetite -8.0000 H+ + 1.0000 Fe++ 2.0000 Fe+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.8989 10.4724 6.4420 2.6912 + -1.1245 -4.3319 -7.2074 -9.9523 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -242.574 kcal/mol [reported] +* delH0f = -267.250 kcal/mol [reported] +* S0PrTr = 34.830 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.21880000E+02 +* T**1 = 0.48200000E-01 +* T**-2 = 0.00000000E+00 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +Malachite Cu2CO3(OH)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 221.116 g/mol + V0PrTr = 54.860 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 C 2.0000 Cu 2.0000 H + 5.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Malachite -3.0000 H+ + 1.0000 HCO3- 2.0000 Cu++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.1407 5.9399 4.5217 3.1992 + 1.8336 0.6354 -0.5306 -1.8133 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -214.204 kcal/mol [reported] +* delH0f = -251.900 kcal/mol [reported] +* S0PrTr = 44.500 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.27760000E+02 +* T**1 = 0.43780000E-01 +* T**-2 = -0.13400000E+06 +* Tlimit = 506.85C ++-------------------------------------------------------------------- +Manganite MnO(OH) + sp.type = solid +* EQ3/6 = com, alt + revised = 01-oct-1996 +* mol.wt. = 87.945 g/mol + V0PrTr = 20.450 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 H 1.0000 Mn 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Manganite -3.0000 H+ + 1.0000 Mn+++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.1646 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 65bri ] +* delG0f = -133.200 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Manganosite MnO + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 18-feb-1983 +* mol.wt. = 70.937 g/mol + V0PrTr = 13.221 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Mn 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Manganosite -2.0000 H+ + 1.0000 H2O 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.8675 17.9240 15.6989 13.6797 + 11.6976 10.1201 8.8058 7.6532 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 82wag/eva ] +* delG0f = -86.735 kcal/mol [reported] +* delH0f = -92.070 kcal/mol [reported] +* S0PrTr = 14.270 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11110000E+02 +* T**1 = 0.19400000E-02 +* T**-2 = -0.88000000E+05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Margarite CaAl4Si2O10(OH)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 398.184 g/mol + V0PrTr = 129.400 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 4.0000 Al 1.0000 Ca 2.0000 H + 12.0000 O 2.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Margarite -14.0000 H+ + 1.0000 Ca++ 2.0000 SiO2(aq) + 4.0000 Al+++ 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 49.1700 41.0658 31.2456 22.0161 + 12.6704 4.9521 -1.7749 -7.9684 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1394.150 kcal/mol [reported] +* delH0f = -1485.803 kcal/mol [reported] +* S0PrTr = 63.800 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10250000E+03 +* T**1 = 0.16350000E-01 +* T**-2 = -0.28050000E+07 +* Tlimit = 574.85C ++-------------------------------------------------------------------- +Massicot PbO + sp.type = solid polymorph +* EQ3/6 = com, alt, pit + revised = 29-sep-1996 +* mol.wt. = 223.199 g/mol + V0PrTr = 23.150 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 1.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Massicot -2.0000 H+ + 1.0000 H2O 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.9054 12.8210 11.5872 10.4859 + 9.4292 8.6074 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -187.890 kj/mol [reported] +* delG0f = -187.890 kj/mol [calculated] +* delH0f = -217.320 kj/mol [reported] +* S0PrTr = 68.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Matlockite PbFCl + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 08-jul-1988 +* mol.wt. = 261.651 g/mol + V0PrTr = 36.700 cm**3/mol [source: 67rob/bet] +**** + 3 element(s): + 1.0000 Cl 1.0000 F 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Matlockite 1.0000 Cl- + 1.0000 F- 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.4300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Matlockite 1.0000 Cl- +* 1.0000 F- 1.0000 Pb++ +* ref-state data: +* logK = -9.430 [source: 80bal/nor] +* delG0f = -117.294 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Maximum_Microcline KAlSi3O8 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 278.332 g/mol + V0PrTr = 108.741 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Al 1.0000 K 8.0000 O + 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Maximum_Microcline -4.0000 H+ + 1.0000 Al+++ 1.0000 K+ + 2.0000 H2O 3.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.2212 -0.2753 -0.9654 -1.8683 + -2.8881 -3.7735 -4.5884 -5.4170 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -895.374 kcal/mol [reported] +* delH0f = -949.188 kcal/mol [reported] +* S0PrTr = 51.130 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.63830000E+02 +* T**1 = 0.12900000E-01 +* T**-2 = -0.17050000E+07 +* Tlimit = 1126.85C ++-------------------------------------------------------------------- +Mayenite Ca12Al14O33 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 26-may-1988 +* mol.wt. = 1386.658 g/mol + V0PrTr = 517.410 cm**3/mol [source: 86jen ] +**** + 3 element(s): + 14.0000 Al 12.0000 Ca 33.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Mayenite -66.0000 H+ + 12.0000 Ca++ 14.0000 Al+++ + 33.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 559.2256 494.2199 419.6727 351.9093 + 285.2294 231.9660 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82sar/bar ] +* delG0f = -4413.500 kcal/mol [reported] +* delG0f = -4413.500 kcal/mol [calculated] +* delH0f = -4643.940 kcal/mol [reported] +* S0PrTr = 249.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Melanterite FeSO4:7H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 278.018 g/mol + V0PrTr = 146.500 cm**3/mol [source: 79rob/hem] +**** + 4 element(s): + 1.0000 Fe 14.0000 H 11.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Melanterite 1.0000 Fe++ + 1.0000 SO4-- 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.5790 -2.3490 -2.1786 -2.0837 + -2.0772 -2.2093 -2.5375 -3.2006 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -2509.641 kj/mol [reported] +* delG0f = -2509.641 kj/mol [calculated] +* delH0f = -3014.400 kj/mol [reported] +* S0PrTr = 409.200 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.39447000E+03 ++-------------------------------------------------------------------- +Mercallite KHSO4 + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 03-sep-1985 +* mol.wt. = 136.170 g/mol + V0PrTr = 58.590 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 H 1.0000 K 4.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mercallite 1.0000 H+ + 1.0000 K+ 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.4389 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -247.403 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Merwinite MgCa3(SiO4)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 328.705 g/mol + V0PrTr = 104.400 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 3.0000 Ca 1.0000 Mg 8.0000 O + 2.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Merwinite -8.0000 H+ + 1.0000 Mg++ 2.0000 SiO2(aq) + 3.0000 Ca++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 75.1933 68.5140 60.4519 52.9439 + 45.4838 39.5151 34.5281 30.1270 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1036.526 kcal/mol [reported] +* delH0f = -1090.796 kcal/mol [reported] +* S0PrTr = 60.500 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.72970000E+02 +* T**1 = 0.11960000E-01 +* T**-2 = -0.14440000E+07 +* Tlimit = 1426.85C ++-------------------------------------------------------------------- +Mesolite Na.676Ca.657Al1.99Si3.01O10:2.647H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 26-jan-1990 +* mol.wt. = 387.783 g/mol + V0PrTr = 171.200 cm**3/mol [source: 90db2 ] +**** + 6 element(s): + 1.9900 Al 0.6570 Ca 5.2940 H + 0.6760 Na 12.6470 O 3.0100 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Mesolite -7.9600 H+ + 0.6570 Ca++ 0.6760 Na+ + 1.9900 Al+++ 3.0100 SiO2(aq) + 6.6270 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.1795 13.6191 10.0728 6.6121 + 3.1241 0.3009 -2.1279 -4.3900 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89db 6 ] +* delG0f = -5513.200 kj/mol [reported] +* delG0f = -5513.200 kj/mol [calculated] +* delH0f = -5947.100 kj/mol [reported] +* S0PrTr = 363.000 j/(mol*K) [reported] +* Cp coefficients [source: 83joh/flo units: jou] +* T**0 = 0.37100000E+03 ++-------------------------------------------------------------------- +Metacinnabar HgS + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 232.656 g/mol + V0PrTr = 30.169 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Hg 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Metacinnabar -1.0000 H+ + 1.0000 HS- 1.0000 Hg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -41.8901 -38.5979 -34.8916 -31.5778 + -28.4156 -26.0488 -24.3040 -23.1266 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -10.437 kcal/mol [reported] +* delH0f = -11.800 kcal/mol [reported] +* S0PrTr = 21.200 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10520000E+02 +* T**1 = 0.36300000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Magnesium Mg + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 15-may-1990 +* mol.wt. = 24.305 g/mol + V0PrTr = 13.996 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Mg +**** + 5 species in aqueous dissociation reaction: + -1.0000 Magnesium -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 133.1364 121.0874 107.2574 94.6466 + 82.2492 72.4646 64.5167 57.8922 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Magnesium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 32.670 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.16095000E+02 +* T**1 = 0.13795000E-01 +* T**-.5 = 0.11053000E+03 +* T**-2 = -0.15759000E+06 +* Tlimit = 648.85C ++-------------------------------------------------------------------- +Mg1.25SO4(OH)0.5:0.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 143.956 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.5000 H 1.2500 Mg 5.0000 O + 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Mg1.25SO4(OH)0.5:0.5H2O -0.5000 H+ + 1.0000 H2O 1.0000 SO4-- + 1.2500 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.7313 5.2600 3.3755 1.4799 + -0.5935 -2.4701 -4.2786 -6.1999 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82jan ] +* delG0f = -363.073 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 33.815 cal/(mol*K) [reported] +* Cp coefficients [source: 82jan units: cal] +* T**0 = 0.24882000E+02 +* T**1 = 0.27883000E-01 +* T**-2 = -0.14480000E+06 +* Tlimit = 350.00C ++-------------------------------------------------------------------- +Mg1.5SO4(OH) + sp.type = solid +* EQ3/6 = com, alt + revised = 02-jun-1993 +* mol.wt. = 149.528 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 H 1.5000 Mg 5.0000 O + 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Mg1.5SO4(OH) -1.0000 H+ + 1.0000 H2O 1.0000 SO4-- + 1.5000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.1845 9.2551 6.8406 4.4585 + 1.9009 -0.3678 -2.5088 -4.7264 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82jan ] +* delG0f = -384.749 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 30.306 cal/(mol*K) [reported] +* Cp coefficients [source: 82jan units: cal] +* T**0 = 0.27364000E+02 +* T**1 = 0.26266000E-01 +* T**-2 = -0.29750000E+06 +* Tlimit = 350.00C ++-------------------------------------------------------------------- +Mg2V2O7 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 262.489 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Mg 7.0000 O 2.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 Mg2V2O7 -1.0000 H2O + 2.0000 H+ 2.0000 Mg++ + 2.0000 VO4--- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -30.9025 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2645.180 kj/mol [reported] +* delG0f = -2645.180 kj/mol [calculated] +* delH0f = -2835.920 kj/mol [reported] +* S0PrTr = 200.400 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.39950000E+02 +* T**1 = 0.28900000E-01 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +MgBr2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 184.113 g/mol + V0PrTr = 49.490 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 Br 1.0000 Mg +**** + 3 species in aqueous dissociation reaction: + -1.0000 MgBr2 1.0000 Mg++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 31.4948 28.5302 24.9321 21.4622 + 17.8101 14.6556 11.7690 8.8981 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 73bar/kna ] +* delG0f = N/A +* delG0f = -119.323 kcal/mol [calculated] +* delH0f = -124.000 kcal/mol [reported] +* S0PrTr = 28.500 cal/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.16092000E+02 +* T**1 = 0.51900000E-02 +* Tlimit = 710.85C ++-------------------------------------------------------------------- +MgBr2:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 01-feb-1983 +* mol.wt. = 292.205 g/mol + V0PrTr = 146.100 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 2.0000 Br 12.0000 H 1.0000 Mg + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MgBr2:6H2O 1.0000 Mg++ + 2.0000 Br- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.4236 5.1656 4.9634 4.9258 + 5.0439 5.2151 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2055.700 kj/mol [reported] +* delG0f = -2055.700 kj/mol [calculated] +* delH0f = -2410.000 kj/mol [reported] +* S0PrTr = 397.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +MgCl2:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 131.241 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 4.0000 H 1.0000 Mg + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MgCl2:2H2O 1.0000 Mg++ + 2.0000 Cl- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.1873 12.7763 11.0028 9.2389 + 7.3293 5.6202 3.9900 2.2658 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1118.000 kj/mol [reported] +* delG0f = -1118.000 kj/mol [calculated] +* delH0f = -1279.720 kj/mol [reported] +* S0PrTr = 179.900 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.15920000E+03 ++-------------------------------------------------------------------- +MgCl2:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 167.272 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 8.0000 H 1.0000 Mg + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MgCl2:4H2O 1.0000 Mg++ + 2.0000 Cl- 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.0211 7.3581 6.4809 5.5788 + 4.5671 3.6106 2.6248 1.4615 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1623.290 kj/mol [reported] +* delG0f = -1623.290 kj/mol [calculated] +* delH0f = -1898.990 kj/mol [reported] +* S0PrTr = 264.000 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.24142000E+03 ++-------------------------------------------------------------------- +MgCl2:H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 113.226 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 2.0000 H 1.0000 Mg + 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MgCl2:H2O 1.0000 H2O + 1.0000 Mg++ 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.9591 16.1187 13.8349 11.5853 + 9.1748 7.0501 5.0676 3.0393 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -861.740 kj/mol [reported] +* delG0f = -861.740 kj/mol [calculated] +* delH0f = -966.630 kj/mol [reported] +* S0PrTr = 137.200 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.11527000E+03 ++-------------------------------------------------------------------- +MgOHCl + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 76.765 g/mol + V0PrTr = 33.230 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 Cl 1.0000 H 1.0000 Mg + 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 MgOHCl -1.0000 H+ + 1.0000 Cl- 1.0000 H2O + 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.7839 15.9138 13.6860 11.5797 + 9.4043 7.5538 5.8751 4.2136 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 73bar/kna ] +* delG0f = N/A +* delG0f = -174.861 kcal/mol [calculated] +* delH0f = -191.200 kcal/mol [reported] +* S0PrTr = 19.800 cal/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.13400000E+02 +* T**1 = 0.14470000E-01 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +MgSO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 120.369 g/mol + V0PrTr = 45.250 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Mg 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 MgSO4 1.0000 Mg++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.2392 4.8781 3.1018 1.2809 + -0.7659 -2.6747 -4.5766 -6.6605 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1170.600 kj/mol [reported] +* delG0f = -1170.600 kj/mol [calculated] +* delH0f = -1284.900 kj/mol [reported] +* S0PrTr = 91.600 j/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.25439000E+02 +* T**1 = 0.11060000E-01 +* T**-2 = -0.52340000E+06 +* Tlimit = 1126.85C ++-------------------------------------------------------------------- +MgSeO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 151.263 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Mg 3.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 MgSeO3 1.0000 Mg++ + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.8291 1.7191 0.2246 -1.3470 + -3.1358 -4.8117 -6.4681 -8.2613 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 77bar/kna ] +* delG0f = N/A +* delG0f = -194.560 kcal/mol [calculated] +* delH0f = -215.150 kcal/mol [reported] +* S0PrTr = 22.400 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.18300000E+02 +* T**1 = 0.11300000E-01 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +MgSeO3:6H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 27-mar-1990 +* mol.wt. = 259.355 g/mol + V0PrTr = 124.090 cm**3/mol [source: 73don ] +**** + 4 element(s): + 12.0000 H 1.0000 Mg 9.0000 O + 1.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 MgSeO3:6H2O 1.0000 Mg++ + 1.0000 SeO3-- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.5860 -3.4222 -3.1572 -2.7796 + -2.2654 -1.7965 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -541.700 kcal/mol [reported] +* delG0f = -541.700 kcal/mol [calculated] +* delH0f = -645.700 kcal/mol [reported] +* S0PrTr = 76.900 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MgUO4 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 326.332 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Mg 4.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 MgUO4 -4.0000 H+ + 1.0000 Mg++ 1.0000 UO2++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 26.1997 23.0023 19.3407 16.0124 + 12.7604 10.2227 8.1949 6.5459 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1749.601 kj/mol [reported] +* delG0f = -1749.601 kj/mol [calculated] +* delH0f = -1857.300 kj/mol [reported] +* S0PrTr = 131.950 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12810000E+03 ++-------------------------------------------------------------------- +MgV2O6 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 222.184 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Mg 6.0000 O 2.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 MgV2O6 -2.0000 H2O + 1.0000 Mg++ 2.0000 VO4--- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -45.8458 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2039.310 kj/mol [reported] +* delG0f = -2039.310 kj/mol [calculated] +* delH0f = -2201.580 kj/mol [reported] +* S0PrTr = 160.700 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.30200000E+02 +* T**1 = 0.31000000E-01 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +Millerite NiS + sp.type = solid +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 90.756 g/mol + V0PrTr = 16.890 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 1.0000 Ni 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Millerite -1.0000 H+ + 1.0000 HS- 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.2723 -8.0345 -7.8667 -7.8133 + -7.8944 -8.1197 -8.5042 -9.1140 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -79.500 kj/mol [reported] +* delG0f = -79.500 kj/mol [calculated] +* delH0f = -82.000 kj/mol [reported] +* S0PrTr = 52.970 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.38702000E+02 +* T**1 = 0.26778000E-01 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Minium Pb3O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 685.598 g/mol + V0PrTr = 76.810 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 4.0000 O 3.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Minium -8.0000 H+ + 1.0000 Pb++++ 2.0000 Pb++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 16.2585 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -601.200 kj/mol [reported] +* delG0f = -601.200 kj/mol [calculated] +* delH0f = -718.400 kj/mol [reported] +* S0PrTr = 211.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Minnesotaite Fe3Si4O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 473.892 g/mol + V0PrTr = 147.860 cm**3/mol [source: 78hel/del] +**** + 4 element(s): + 3.0000 Fe 2.0000 H 12.0000 O + 4.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Minnesotaite -6.0000 H+ + 3.0000 Fe++ 4.0000 H2O + 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.2470 13.9805 11.7273 9.3554 + 6.9059 4.9151 3.2011 1.5694 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1070.048 kcal/mol [reported] +* delG0f = -1070.048 kcal/mol [calculated] +* delH0f = -1153.318 kcal/mol [reported] +* S0PrTr = 83.500 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del units: cal] +* T**0 = 0.88310000E+02 +* T**1 = 0.42610000E-01 +* T**-2 = -0.11150000E+07 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +Mirabilite Na2SO4:10H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 322.196 g/mol + V0PrTr = 219.800 cm**3/mol [source: 79rob/hem] +**** + 4 element(s): + 20.0000 H 2.0000 Na 14.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mirabilite 1.0000 SO4-- + 2.0000 Na+ 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.3030 -1.1398 0.5015 2.4054 + 4.7521 6.9749 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79rob/hem ] +* delG0f = -3646.540 kj/mol [reported] +* delG0f = -3646.540 kj/mol [calculated] +* delH0f = -4327.250 kj/mol [reported] +* S0PrTr = 591.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Misenite K8H6(SO4)7 + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 03-sep-1985 +* mol.wt. = 991.279 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 6.0000 H 8.0000 K 28.0000 O + 7.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Misenite 6.0000 H+ + 7.0000 SO4-- 8.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.0757 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -1800.700 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Manganese Mn + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 54.938 g/mol + V0PrTr = 7.354 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Mn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Manganese -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 89.6198 81.5013 72.1873 63.6973 + 55.3497 48.7540 43.3818 38.8794 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Manganese +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 32.010 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.41345000E-01 +* T**-.5 = 0.31329000E+03 +* T**-2 = -0.27217000E+06 +* T**2 = -0.13745000E-04 +* Tlimit = 706.85C ++-------------------------------------------------------------------- +Mn(OH)2(am) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit + revised = 18-feb-1983 +* mol.wt. = 88.953 g/mol + V0PrTr = 22.360 cm**3/mol [source: 73don ] +**** + 3 element(s): + 2.0000 H 1.0000 Mn 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(OH)2(am) -2.0000 H+ + 1.0000 Mn++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.8939 15.3102 13.5641 12.0585 + 10.6723 9.6459 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -615.000 kj/mol [reported] +* delG0f = -615.000 kj/mol [calculated] +* delH0f = -695.400 kj/mol [reported] +* S0PrTr = 99.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Mn(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-jul-1989 +* mol.wt. = 105.960 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 1.0000 Mn 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn(OH)3 -3.0000 H+ + 1.0000 Mn+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 6.3412 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Mn(OH)3 1.0000 Mn+++ +* 3.0000 OH- +* ref-state data: +* logK = -35.644 [source: 76plu/jon] +* delG0f = -181.012 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Mn3(PO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-apr-1992 +* mol.wt. = 354.757 g/mol + V0PrTr = 110.420 cm**3/mol [source: 86jen ] +**** + 3 element(s): + 3.0000 Mn 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Mn3(PO4)2 -2.0000 H+ + 2.0000 HPO4-- 3.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.8167 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Mn3(PO4)2 2.0000 PO4--- +* 3.0000 Mn++ +* ref-state data: +* logK = -23.827 [source: 76plu/jon] +* delG0f = -683.006 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnCl2:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 18-feb-1983 +* mol.wt. = 161.874 g/mol + V0PrTr = 71.120 cm**3/mol [source: 73don ] +**** + 4 element(s): + 2.0000 Cl 4.0000 H 1.0000 Mn + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MnCl2:2H2O 1.0000 Mn++ + 2.0000 Cl- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.5283 4.0067 3.3443 2.6933 + 1.9729 1.2694 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -942.100 kj/mol [reported] +* delG0f = -942.100 kj/mol [calculated] +* delH0f = -1092.000 kj/mol [reported] +* S0PrTr = 218.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +MnCl2:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 18-feb-1983 +* mol.wt. = 197.905 g/mol + V0PrTr = 98.460 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 2.0000 Cl 8.0000 H 1.0000 Mn + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MnCl2:4H2O 1.0000 Mn++ + 2.0000 Cl- 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9301 2.7563 2.5757 2.4595 + 2.3774 2.2777 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1423.600 kj/mol [reported] +* delG0f = -1423.600 kj/mol [calculated] +* delH0f = -1687.400 kj/mol [reported] +* S0PrTr = 303.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +MnCl2:H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 18-feb-1983 +* mol.wt. = 143.859 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 2.0000 H 1.0000 Mn + 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 MnCl2:H2O 1.0000 H2O + 1.0000 Mn++ 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.3197 5.5517 4.5652 3.5709 + 2.4770 1.4632 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -696.100 kj/mol [reported] +* delG0f = -696.100 kj/mol [calculated] +* delH0f = -789.900 kj/mol [reported] +* S0PrTr = 174.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +MnHPO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 05-jul-1989 +* mol.wt. = 150.917 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 H 1.0000 Mn 4.0000 O + 1.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnHPO4 1.0000 HPO4-- + 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.9470 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 MnHPO4 1.0000 HPO4-- +* 1.0000 Mn++ +* ref-state data: +* logK = -12.947 [source: 76plu/jon] +* delG0f = -332.473 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnO2(gamma) + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 86.937 g/mol + V0PrTr = 17.890 cm**3/mol [source: 86jen ] +**** + 2 element(s): + 1.0000 Mn 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnO2(gamma) 0.5000 Mn++ + 0.5000 MnO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.1261 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 65bri ] +* delG0f = -109.100 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnSO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 151.002 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Mn 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnSO4 1.0000 Mn++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.6055 2.6561 1.3530 -0.0416 + -1.6570 -3.1982 -4.7473 -6.4545 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -957.326 kj/mol [reported] +* delG0f = -957.326 kj/mol [calculated] +* delH0f = -1065.250 kj/mol [reported] +* S0PrTr = 112.130 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.12028000E+03 +* T**1 = 0.39993000E-01 +* T**-2 = -0.28181000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +MnSe + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 133.898 g/mol + V0PrTr = 24.130 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Mn 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnSe 1.0000 Mn++ + 1.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.6790 -10.6848 -10.7372 -10.8113 + -10.9145 -11.0496 -11.2182 -11.4551 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -38.177 kcal/mol [calculated] +* delH0f = -37.000 kcal/mol [reported] +* S0PrTr = 21.700 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.11650000E+02 +* T**1 = 0.18400000E-02 +* Tlimit = 1226.85C ++-------------------------------------------------------------------- +MnSeO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 181.896 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Mn 3.0000 O 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 MnSeO3 1.0000 Mn++ + 1.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.2700 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 MnSeO3 1.0000 Mn++ +* 1.0000 SeO3-- +* ref-state data: +* logK = -7.270 [source: 76smi/mar] +* delG0f = -152.818 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +MnSeO3:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 217.927 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 4.0000 H 1.0000 Mn 5.0000 O + 1.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 MnSeO3:2H2O 1.0000 Mn++ + 1.0000 SeO3-- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.5858 -6.3219 -6.1035 -5.9601 + -5.8844 -5.9315 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -264.900 kcal/mol [reported] +* delG0f = -264.900 kcal/mol [calculated] +* delH0f = -314.400 kcal/mol [reported] +* S0PrTr = 36.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +MnV2O6 + sp.type = solid +* EQ3/6 = com, alt + revised = 28-nov-1984 +* mol.wt. = 252.817 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Mn 6.0000 O 2.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 MnV2O6 -2.0000 H2O + 1.0000 Mn++ 2.0000 VO4--- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -52.0751 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 76isr/mei ] +* delG0f = -441.900 kcal/mol [reported] +* delH0f = -447.900 kcal/mol [reported] +* S0PrTr = 500.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Molybdenum Mo + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 95.940 g/mol + V0PrTr = 9.387 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Mo +**** + 5 species in aqueous dissociation reaction: + -1.0000 Molybdenum -1.5000 O2(g) + -1.0000 H2O 1.0000 MoO4-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 116.3131 104.9756 91.7674 79.5131 + 67.2070 57.2324 48.8533 41.4944 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Molybdenum +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 28.660 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.34139000E+02 +* T**1 = -0.44926000E-02 +* T**-.5 = -0.15722000E+03 +* T**2 = 0.37012000E-05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +MoSe2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-mar-1990 +* mol.wt. = 253.860 g/mol + V0PrTr = 36.420 cm**3/mol [source: 86jen ] +**** + 2 element(s): + 1.0000 Mo 2.0000 Se +**** + 6 species in aqueous dissociation reaction: + -1.0000 MoSe2 -3.0000 H2O + -0.5000 O2(g) 1.0000 MoO4-- + 2.0000 Se-- 6.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -59.6190 -56.5571 -53.2984 -50.5527 + -48.1197 -46.5064 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -45.195 kcal/mol [calculated] +* delH0f = -47.000 kcal/mol [reported] +* S0PrTr = 21.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Modderite CoAs + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 12-apr-1990 +* mol.wt. = 133.855 g/mol + V0PrTr = 16.160 cm**3/mol [source: 86jen ] +**** + 2 element(s): + 1.0000 As 1.0000 Co +**** + 4 species in aqueous dissociation reaction: + -1.0000 Modderite -3.0000 H+ + 1.0000 AsH3(aq) 1.0000 Co+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -49.5512 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -11.800 kcal/mol [reported] +* delG0f = -11.800 kcal/mol [calculated] +* delH0f = -12.200 kcal/mol [reported] +* S0PrTr = 14.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Molysite FeCl3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 162.205 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Cl 1.0000 Fe +**** + 3 species in aqueous dissociation reaction: + -1.0000 Molysite 1.0000 Fe+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.8372 13.5517 10.5767 7.5066 + 4.0509 0.8539 -2.2591 -5.5427 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -333.754 kj/mol [reported] +* delG0f = -333.754 kj/mol [calculated] +* delH0f = -399.240 kj/mol [reported] +* S0PrTr = 142.260 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.12368000E+03 +* T**-2 = -0.25564000E+03 +* Tlimit = 303.85C ++-------------------------------------------------------------------- +Monohydrocalcite CaCO3:H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 01-feb-1983 +* mol.wt. = 118.102 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 C 1.0000 Ca 2.0000 H + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Monohydrocalcite -1.0000 H+ + 1.0000 Ca++ 1.0000 H2O + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.0114 2.6824 2.3085 1.9820 + 1.6827 1.4447 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79rob/hem ] +* delG0f = -1361.600 kj/mol [reported] +* delH0f = -1498.290 kj/mol [reported] +* S0PrTr = 500.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Monteponite CdO + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 06-jul-1993 +* mol.wt. = 128.410 g/mol + V0PrTr = 15.585 cm**3/mol [source: 67rob/bet] +**** + 2 element(s): + 1.0000 Cd 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Monteponite -2.0000 H+ + 1.0000 Cd++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.7644 15.0972 13.2154 11.5404 + 9.9355 8.6923 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = -228.661 kj/mol [reported] +* delG0f = -228.661 kj/mol [calculated] +* delH0f = -258.350 kj/mol [reported] +* S0PrTr = 54.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Monticellite CaMgSiO4 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 156.466 g/mol + V0PrTr = 51.470 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Ca 1.0000 Mg 4.0000 O + 1.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Monticellite -4.0000 H+ + 1.0000 Ca++ 1.0000 Mg++ + 1.0000 SiO2(aq) 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 32.6161 29.5852 25.9128 22.4948 + 19.1061 16.3989 14.1346 12.1268 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -512.829 kcal/mol [reported] +* delH0f = -540.800 kcal/mol [reported] +* S0PrTr = 26.400 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.36820000E+02 +* T**1 = 0.53400000E-02 +* T**-2 = -0.80000000E+06 +* Tlimit = 1126.85C ++-------------------------------------------------------------------- +Montmor-Ca Ca.165Mg.33Al1.67Si4O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 366.043 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 1.6700 Al 0.1650 Ca 2.0000 H + 0.3300 Mg 12.0000 O 4.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Montmor-Ca -6.0000 H+ + 0.1650 Ca++ 0.3300 Mg++ + 1.6700 Al+++ 4.0000 H2O + 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.6657 2.4952 0.3114 -2.0464 + -4.5350 -6.6044 -8.4068 -10.0913 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 88db 3 ] +* delG0f = -1272.340 kcal/mol [reported] +* delG0f = -1272.340 kcal/mol [calculated] +* delH0f = -1361.495 kcal/mol [reported] +* S0PrTr = 59.893 cal/(mol*K) [reported] +* Cp coefficients [source: 88db 3 units: cal] +* T**0 = 0.80180000E+02 +* T**1 = 0.39500000E-01 +* T**-2 = -0.16650000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Montmor-Cs Cs.33Mg.33Al1.67Si4O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 403.289 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 1.6700 Al 0.3300 Cs 2.0000 H + 0.3300 Mg 12.0000 O 4.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Montmor-Cs -6.0000 H+ + 0.3300 Cs+ 0.3300 Mg++ + 1.6700 Al+++ 4.0000 H2O + 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9516 1.9913 0.0438 -2.0988 + -4.3727 -6.2673 -7.9208 -9.4724 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 88db 4 ] +* delG0f = -1274.232 kcal/mol [reported] +* delG0f = -1274.232 kcal/mol [calculated] +* delH0f = -1363.527 kcal/mol [reported] +* S0PrTr = 64.531 cal/(mol*K) [reported] +* Cp coefficients [source: 88db 4 units: cal] +* T**0 = 0.80859000E+02 +* T**1 = 0.40643000E-01 +* T**-2 = -0.16388000E+07 +* Tlimit = 76.85C ++-------------------------------------------------------------------- +Montmor-K K.33Mg.33Al1.67Si4O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 372.333 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 1.6700 Al 2.0000 H 0.3300 K + 0.3300 Mg 12.0000 O 4.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Montmor-K -6.0000 H+ + 0.3300 K+ 0.3300 Mg++ + 1.6700 Al+++ 4.0000 H2O + 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.1183 2.1423 0.1755 -1.9903 + -4.2957 -6.2239 -7.9125 -9.5008 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 88db 3 ] +* delG0f = -1273.300 kcal/mol [reported] +* delG0f = -1273.300 kcal/mol [calculated] +* delH0f = -1362.827 kcal/mol [reported] +* S0PrTr = 62.103 cal/(mol*K) [reported] +* Cp coefficients [source: 88db 3 units: cal] +* T**0 = 0.84320000E+02 +* T**1 = 0.40750000E-01 +* T**-2 = -0.16530000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Montmor-Mg Mg.495Al1.67Si4O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 363.441 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 1.6700 Al 2.0000 H 0.4950 Mg + 12.0000 O 4.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Montmor-Mg -6.0000 H+ + 0.4950 Mg++ 1.6700 Al+++ + 4.0000 H2O 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.5977 2.3879 0.1599 -2.2353 + -4.7571 -6.8498 -8.6693 -10.3666 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 88db 3 ] +* delG0f = -1268.590 kcal/mol [reported] +* delG0f = -1268.590 kcal/mol [calculated] +* delH0f = -1357.867 kcal/mol [reported] +* S0PrTr = 59.131 cal/(mol*K) [reported] +* Cp coefficients [source: 88db 3 units: cal] +* T**0 = 0.79940000E+02 +* T**1 = 0.39610000E-01 +* T**-2 = -0.16630000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Montmor-Na Na.33Mg.33Al1.67Si4O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 367.017 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 1.6700 Al 2.0000 H 0.3300 Mg + 0.3300 Na 12.0000 O 4.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Montmor-Na -6.0000 H+ + 0.3300 Mg++ 0.3300 Na+ + 1.6700 Al+++ 4.0000 H2O + 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.5460 2.4844 0.4328 -1.7939 + -4.1399 -6.0834 -7.7716 -9.3503 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 88db 3 ] +* delG0f = -1271.210 kcal/mol [reported] +* delG0f = -1271.210 kcal/mol [calculated] +* delH0f = -1360.688 kcal/mol [reported] +* S0PrTr = 61.213 cal/(mol*K) [reported] +* Cp coefficients [source: 88db 3 units: cal] +* T**0 = 0.81270000E+02 +* T**1 = 0.40130000E-01 +* T**-2 = -0.16870000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Montroydite HgO + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 06-jul-1993 +* mol.wt. = 216.589 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Hg 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Montroydite -2.0000 H+ + 1.0000 H2O 1.0000 Hg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.8549 2.4486 2.0040 1.6246 + 1.2957 1.0771 0.9445 0.8805 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = -58.523 kj/mol [reported] +* delG0f = -58.522 kj/mol [calculated] +* delH0f = -90.790 kj/mol [reported] +* S0PrTr = 70.250 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.73566000E+02 +* T**1 = 0.30351000E-02 +* T**-.5 = -0.52510000E+03 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Mordenite Ca.2895Na.361Al.94Si5.06O12:3.468H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 18-jul-1991 +* mol.wt. = 441.847 g/mol + V0PrTr = 209.900 cm**3/mol [source: 90db2 ] +**** + 6 element(s): + 0.9400 Al 0.2895 Ca 6.9360 H + 0.3610 Na 15.4680 O 5.0600 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Mordenite -3.7600 H+ + 0.2895 Ca++ 0.3610 Na+ + 0.9400 Al+++ 5.0600 SiO2(aq) + 5.3480 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.9882 -5.1969 -5.2927 -5.7869 + -6.4172 -6.9548 -7.4422 -7.9746 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 91joh/tas ] +* delG0f = -6228.100 kj/mol [reported] +* delG0f = -6228.100 kj/mol [calculated] +* delH0f = -6736.700 kj/mol [reported] +* S0PrTr = 486.540 j/(mol*K) [reported] +* Cp coefficients [source: 89joh/tas units: jou] +* T**0 = 0.52809000E+03 +* T**1 = 0.16249000E+00 +* T**-2 = -0.81965900E+07 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Mordenite-dehy Ca.2895Na.361Al.94Si5.06O12 + sp.type = solid +* EQ3/6 = com, alt + revised = 26-jan-1990 +* mol.wt. = 379.370 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 0.9400 Al 0.2895 Ca 0.3610 Na + 12.0000 O 5.0600 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Mordenite-dehy -3.7600 H+ + 0.2895 Ca++ 0.3610 Na+ + 0.9400 Al+++ 1.8800 H2O + 5.0600 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.7727 9.9318 7.9220 5.6338 + 3.1985 1.2126 -0.4448 -1.9145 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 91joh/tas ] +* delG0f = -5319.200 kj/mol [reported] +* delG0f = -5319.200 kj/mol [calculated] +* delH0f = -5642.300 kj/mol [reported] +* S0PrTr = 299.100 j/(mol*K) [reported] +* Cp coefficients [source: 89joh/tas units: jou] +* T**0 = 0.30595000E+03 +* T**1 = 0.30447000E+00 +* T**-2 = -0.77045650E+07 +* T**2 = -0.16083300E-03 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +Morenosite NiSO4:7H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 15-may-1990 +* mol.wt. = 280.861 g/mol + V0PrTr = 144.170 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 14.0000 H 1.0000 Ni 11.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Morenosite 1.0000 Ni++ + 1.0000 SO4-- 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.2455 -2.0140 -1.8342 -1.7199 + -1.6809 -1.7754 -2.0637 -2.6855 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -2461.830 kj/mol [reported] +* delG0f = -2461.830 kj/mol [calculated] +* delH0f = -2976.330 kj/mol [reported] +* S0PrTr = 378.940 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.36459000E+03 ++-------------------------------------------------------------------- +Muscovite KAl3Si3O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 398.308 g/mol + V0PrTr = 140.710 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 3.0000 Al 2.0000 H 1.0000 K + 12.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Muscovite -10.0000 H+ + 1.0000 K+ 3.0000 Al+++ + 3.0000 SiO2(aq) 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 17.1295 13.5858 8.8387 4.1918 + -0.6018 -4.6169 -8.1836 -11.5635 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1336.301 kcal/mol [reported] +* delH0f = -1427.408 kcal/mol [reported] +* S0PrTr = 68.800 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.97560000E+02 +* T**1 = 0.26380000E-01 +* T**-2 = -0.25440000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +NH4HSe + sp.type = solid +* EQ3/6 = com, alt + revised = 04-nov-1993 +* mol.wt. = 98.006 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 5.0000 H 1.0000 N 1.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 NH4HSe 1.0000 NH3(aq) + 1.0000 Se-- 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -23.8947 -22.0531 -19.9039 -17.8776 + -15.7752 -14.0109 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -23.300 kj/mol [reported] +* delG0f = -23.300 kj/mol [calculated] +* delH0f = -133.100 kj/mol [reported] +* S0PrTr = 96.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Sodium Na + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 15-may-1990 +* mol.wt. = 22.990 g/mol + V0PrTr = 23.812 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Na +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sodium -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 72.8044 66.6559 59.6168 53.2260 + 46.9750 42.0787 38.1019 34.8366 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Sodium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 51.300 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.28230000E+02 +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.37482000E+02 +* T**1 = -0.19183000E-01 +* T**2 = 0.10644000E-04 +* Tlimit = 901.85C ++-------------------------------------------------------------------- +Na2CO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-may-1990 +* mol.wt. = 105.989 g/mol + V0PrTr = 41.860 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 C 2.0000 Na 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na2CO3 -1.0000 H+ + 1.0000 HCO3- 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.8013 11.1822 10.4309 9.7152 + 8.9612 8.2856 7.5980 6.8265 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1044.440 kj/mol [reported] +* delG0f = -1046.874 kj/mol [calculated] +* delH0f = -1130.680 kj/mol [reported] +* S0PrTr = 134.980 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.13980000E+02 +* T**1 = 0.54400000E-01 +* T**-2 = -0.31300000E+06 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Na2CO3:7H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 01-feb-1983 +* mol.wt. = 232.096 g/mol + V0PrTr = 153.710 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 C 14.0000 H 2.0000 Na + 10.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na2CO3:7H2O -1.0000 H+ + 1.0000 HCO3- 2.0000 Na+ + 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.6167 9.9459 10.6337 11.6411 + 13.0750 14.5738 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2714.200 kj/mol [reported] +* delG0f = -2714.200 kj/mol [calculated] +* delH0f = -3199.960 kj/mol [reported] +* S0PrTr = 422.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Na2Cr2O7 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 01-jul-1984 +* mol.wt. = 261.968 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Cr 2.0000 Na 7.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na2Cr2O7 -1.0000 H2O + 2.0000 CrO4-- 2.0000 H+ + 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.6375 -10.1597 -9.8880 -9.8803 + -10.1587 -10.7166 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = N/A +* delG0f = -430.235 kcal/mol [calculated] +* delH0f = -473.000 kcal/mol [reported] +* S0PrTr = 64.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na2CrO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 01-jul-1984 +* mol.wt. = 161.973 g/mol + V0PrTr = 59.480 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Cr 2.0000 Na 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Na2CrO4 1.0000 CrO4-- + 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.1742 2.9103 2.5099 2.0786 + 1.5670 1.0327 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = N/A +* delG0f = -295.152 kcal/mol [calculated] +* delH0f = -320.800 kcal/mol [reported] +* S0PrTr = 42.212 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na2O + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 08-aug-1984 +* mol.wt. = 61.979 g/mol + V0PrTr = 25.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 Na 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na2O -2.0000 H+ + 1.0000 H2O 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 73.0754 67.4269 60.9849 55.1661 + 49.5141 45.1141 41.5865 38.6749 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -89.883 kcal/mol [reported] +* delH0f = -99.140 kcal/mol [reported] +* S0PrTr = 17.935 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.18250000E+02 +* T**1 = 0.48900000E-02 +* T**-2 = -0.28900000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Na2Se + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 124.940 g/mol + V0PrTr = 47.600 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 Na 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 Na2Se 1.0000 Se-- + 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.0256 11.8352 10.5015 9.3573 + 8.3302 7.5929 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -78.136 kcal/mol [calculated] +* delH0f = -81.900 kcal/mol [reported] +* S0PrTr = 22.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na2Se2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 203.900 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Na 2.0000 Se +**** + 6 species in aqueous dissociation reaction: + -1.0000 Na2Se2 -1.0000 H2O + 0.5000 O2(g) 2.0000 H+ + 2.0000 Na+ 2.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -65.0641 -59.8974 -53.9717 -48.5129 + -43.0423 -38.6474 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -88.409 kcal/mol [calculated] +* delH0f = -92.800 kcal/mol [reported] +* S0PrTr = 30.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Na2SiO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 22-may-1990 +* mol.wt. = 122.063 g/mol + V0PrTr = 50.860 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 Na 3.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na2SiO3 -2.0000 H+ + 1.0000 H2O 1.0000 SiO2(aq) + 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.4776 22.2418 20.6673 19.2091 + 17.8197 16.7805 15.9770 15.3129 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 73bar/kna ] +* delG0f = N/A +* delG0f = -350.717 kcal/mol [calculated] +* delH0f = -373.190 kcal/mol [reported] +* S0PrTr = 27.190 cal/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.31140000E+02 +* T**1 = 0.96000000E-02 +* T**-2 = -0.64700000E+06 +* Tlimit = 1087.85C ++-------------------------------------------------------------------- +Na2U2O7 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 634.033 g/mol + V0PrTr = 95.340 cm**3/mol [source: 82hem ] +**** + 3 element(s): + 2.0000 Na 7.0000 O 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na2U2O7 -6.0000 H+ + 2.0000 Na+ 2.0000 UO2++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.3769 22.5917 19.4539 16.6549 + 13.9584 11.8891 10.2415 8.8763 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -3011.454 kj/mol [reported] +* delG0f = -3011.454 kj/mol [calculated] +* delH0f = -3203.800 kj/mol [reported] +* S0PrTr = 275.900 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.26283100E+03 +* T**1 = 0.14653200E-01 +* T**-2 = -0.35490400E+07 +* Tlimit = 266.85C ++-------------------------------------------------------------------- +Na2UO4(alpha) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit, nea + revised = 22-mar-1994 +* mol.wt. = 348.006 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Na 4.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na2UO4(alpha) -4.0000 H+ + 1.0000 UO2++ 2.0000 H2O + 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 32.8237 30.0231 26.8607 24.0426 + 21.3650 19.3558 17.8292 16.6646 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1779.303 kj/mol [reported] +* delG0f = -1779.303 kj/mol [calculated] +* delH0f = -1897.700 kj/mol [reported] +* S0PrTr = 166.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.14670000E+03 ++-------------------------------------------------------------------- +Na3H(SO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 03-apr-1990 +* mol.wt. = 262.104 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 H 3.0000 Na 8.0000 O + 2.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Na3H(SO4)2 1.0000 H+ + 2.0000 SO4-- 3.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.8906 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -544.848 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Na3UO4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 370.996 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Na 4.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na3UO4 -4.0000 H+ + 1.0000 UO2+ 2.0000 H2O + 3.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 60.9899 56.2574 50.9091 46.1640 + 41.6839 38.3336 35.5937 33.4440 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1899.909 kj/mol [reported] +* delG0f = -1899.909 kj/mol [calculated] +* delH0f = -2024.000 kj/mol [reported] +* S0PrTr = 198.200 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.17300000E+03 +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.18890100E+03 +* T**1 = 0.25178800E-01 +* T**-2 = -0.20801000E+07 +* Tlimit = 938.85C ++-------------------------------------------------------------------- +Na4Ca(SO4)3:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 01-feb-1983 +* mol.wt. = 456.258 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 1.0000 Ca 4.0000 H 4.0000 Na + 14.0000 O 3.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na4Ca(SO4)3:2H2O 1.0000 Ca++ + 2.0000 H2O 3.0000 SO4-- + 4.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.8938 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -1037.690 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Na4SiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 184.042 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 Na 4.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na4SiO4 -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 H2O + 4.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 75.8212 70.6449 64.5884 59.1036 + 53.8538 49.8709 46.7852 44.3322 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 73bar/kna ] +* delG0f = N/A +* delG0f = -466.552 kcal/mol [calculated] +* delH0f = -497.800 kcal/mol [reported] +* S0PrTr = 46.800 cal/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.38860000E+02 +* T**1 = 0.17740000E-01 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Na4UO2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 542.014 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 C 4.0000 Na 11.0000 O + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na4UO2(CO3)3 -3.0000 H+ + 1.0000 UO2++ 3.0000 HCO3- + 4.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.0395 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -3737.836 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Na6Si2O7 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 306.105 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 6.0000 Na 7.0000 O 2.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na6Si2O7 -6.0000 H+ + 2.0000 SiO2(aq) 3.0000 H2O + 6.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 109.0151 101.6199 92.8547 84.8701 + 77.1962 71.3478 66.7779 63.0839 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 73bar/kna ] +* delG0f = N/A +* delG0f = -805.355 kcal/mol [calculated] +* delH0f = -856.300 kcal/mol [reported] +* S0PrTr = 83.300 cal/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.69540000E+02 +* T**1 = 0.32600000E-01 +* T**-2 = -0.54000000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +NaBr + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 102.894 g/mol + V0PrTr = 32.120 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Br 1.0000 Na +**** + 3 species in aqueous dissociation reaction: + -1.0000 NaBr 1.0000 Br- + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.9511 2.9739 2.9218 2.8055 + 2.6044 2.3433 1.9993 1.5058 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -348.983 kj/mol [reported] +* delG0f = -348.962 kj/mol [calculated] +* delH0f = -361.062 kj/mol [reported] +* S0PrTr = 86.820 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.11870000E+02 +* T**1 = 0.21000000E-02 +* Tlimit = 276.85C ++-------------------------------------------------------------------- +NaBr:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 01-feb-1983 +* mol.wt. = 138.924 g/mol + V0PrTr = 62.970 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 Br 4.0000 H 1.0000 Na + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NaBr:2H2O 1.0000 Br- + 1.0000 Na+ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8161 2.1040 2.4673 2.8582 + 3.3076 3.6949 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -828.290 kj/mol [reported] +* delG0f = -828.290 kj/mol [calculated] +* delH0f = -951.940 kj/mol [reported] +* S0PrTr = 179.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +NaFeO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-jun-1984 +* mol.wt. = 110.836 g/mol + V0PrTr = 33.480 cm**3/mol [source: 73don ] +**** + 3 element(s): + 1.0000 Fe 1.0000 Na 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 NaFeO2 -4.0000 H+ + 1.0000 Fe+++ 1.0000 Na+ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 22.5118 19.8899 16.9029 14.2278 + 11.6447 9.6163 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -639.950 kj/mol [reported] +* delG0f = -639.950 kj/mol [calculated] +* delH0f = -698.180 kj/mol [reported] +* S0PrTr = 88.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +NaNpO2CO3:3.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 18-jul-1986 +* mol.wt. = 415.099 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 1.0000 C 7.0000 H 1.0000 Na + 1.0000 Np 8.5000 O +**** + 6 species in aqueous dissociation reaction: + -1.0000 NaNpO2CO3:3.5H2O -1.0000 H+ + 1.0000 HCO3- 1.0000 Na+ + 1.0000 NpO2+ 3.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6592 -1.2342 -0.7116 -0.1612 + 0.4822 1.0806 1.6313 2.0880 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 84lem ] +* delG0f = -2601.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 314.000 j/(mol*K) [reported] +* Cp coefficients [source: 84lem units: jou] +* T**0 = 0.26900000E+03 ++-------------------------------------------------------------------- +NaTcO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-mar-1990 +* mol.wt. = 184.987 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Na 4.0000 O 1.0000 Tc +**** + 3 species in aqueous dissociation reaction: + -1.0000 NaTcO4 1.0000 Na+ + 1.0000 TcO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.5208 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -877.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NaUO3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 309.017 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Na 3.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 NaUO3 -2.0000 H+ + 1.0000 H2O 1.0000 Na+ + 1.0000 UO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.2511 8.3371 7.3266 6.4735 + 5.9579 5.6677 4.8333 4.5725 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1412.495 kj/mol [reported] +* delG0f = -1412.495 kj/mol [calculated] +* delH0f = -1494.900 kj/mol [reported] +* S0PrTr = 132.840 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.10890000E+03 +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11549100E+03 +* T**1 = 0.19167200E-01 +* T**-2 = -0.10966000E+07 +* Tlimit = 657.85C ++-------------------------------------------------------------------- +Nahcolite NaHCO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 84.007 g/mol + V0PrTr = 38.620 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Na + 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Nahcolite 1.0000 HCO3- + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.4055 -0.1118 0.1778 0.4006 + 0.5594 0.6019 0.4827 0.0427 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 73bar/kna ] +* delG0f = N/A +* delG0f = -203.026 kcal/mol [calculated] +* delH0f = -226.400 kcal/mol [reported] +* S0PrTr = 24.400 cal/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.10730000E+02 +* T**1 = 0.34390000E-01 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Nantokite CuCl + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-mar-1990 +* mol.wt. = 98.999 g/mol + V0PrTr = 23.920 cm**3/mol [source: 67rob/bet] +**** + 2 element(s): + 1.0000 Cl 1.0000 Cu +**** + 3 species in aqueous dissociation reaction: + -1.0000 Nantokite 1.0000 Cl- + 1.0000 Cu+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.4510 -6.7623 -6.0081 -5.3517 + -4.7549 -4.3566 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -119.890 kj/mol [reported] +* delG0f = -119.890 kj/mol [calculated] +* delH0f = 137.200 kj/mol [reported] +* S0PrTr = 86.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Natrolite Na2Al2Si3O10:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 26-jan-1990 +* mol.wt. = 380.224 g/mol + V0PrTr = 169.220 cm**3/mol [source: 90db2 ] +**** + 5 element(s): + 2.0000 Al 4.0000 H 2.0000 Na + 12.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Natrolite -8.0000 H+ + 2.0000 Al+++ 2.0000 Na+ + 3.0000 SiO2(aq) 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.2038 18.5204 14.8521 11.2950 + 7.7173 4.8173 2.3143 -0.0236 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 83joh/flo ] +* delG0f = -5316.600 kj/mol [reported] +* delG0f = -5316.600 kj/mol [calculated] +* delH0f = -5718.600 kj/mol [reported] +* S0PrTr = 359.730 j/(mol*K) [reported] +* Cp coefficients [source: 83joh/flo units: jou] +* T**0 = 0.30195700E+03 +* T**1 = 0.37688000E+00 +* T**-2 = -0.48975650E+07 +* Tlimit = 386.85C ++-------------------------------------------------------------------- +Natron Na2CO3:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 286.142 g/mol + V0PrTr = 195.990 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 C 20.0000 H 2.0000 Na + 13.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Natron -1.0000 H+ + 1.0000 HCO3- 2.0000 Na+ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.8525 9.6102 10.6129 11.7040 + 12.9816 14.1479 15.1742 15.9925 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -3427.660 kj/mol [reported] +* delG0f = -3427.660 kj/mol [calculated] +* delH0f = -4081.320 kj/mol [reported] +* S0PrTr = 562.700 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.55032000E+03 ++-------------------------------------------------------------------- +Natrosilite Na2Si2O5 + sp.type = solid +* EQ3/6 = com, alt + revised = 22-may-1990 +* mol.wt. = 182.148 g/mol + V0PrTr = 72.570 cm**3/mol [source: 86jen ] +**** + 3 element(s): + 2.0000 Na 5.0000 O 2.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Natrosilite -2.0000 H+ + 1.0000 H2O 2.0000 Na+ + 2.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.7698 18.1337 17.0473 15.9487 + 14.8815 14.0923 13.4934 12.9935 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 77bar/kna ] +* delG0f = N/A +* delG0f = -555.511 kcal/mol [calculated] +* delH0f = -590.360 kcal/mol [reported] +* S0PrTr = 39.210 cal/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.44380000E+02 +* T**1 = 0.16860000E-01 +* T**-2 = -0.10670000E+07 +* Tlimit = 873.85C ++-------------------------------------------------------------------- +Naumannite Ag2Se + sp.type = solid +* EQ3/6 = com, alt + revised = 03-apr-1990 +* mol.wt. = 294.696 g/mol + V0PrTr = 36.840 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 Ag 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 Naumannite 1.0000 Se-- + 2.0000 Ag+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -62.4693 -57.4427 -51.6857 -46.4210 + -41.2074 -37.0940 -33.8170 -31.1175 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -44.400 kj/mol [reported] +* delG0f = -44.400 kj/mol [calculated] +* delH0f = -38.000 kj/mol [reported] +* S0PrTr = 150.710 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.23290000E+02 +* T**1 = 0.39000000E-03 +* T**-2 = -0.40000000E+06 +* Tlimit = 132.85C +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.20400000E+02 ++-------------------------------------------------------------------- +Neodymium Nd + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 144.240 g/mol + V0PrTr = 20.570 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Nd +**** + 5 species in aqueous dissociation reaction: + -1.0000 Neodymium -3.0000 H+ + -0.7500 O2(g) 1.0000 Nd+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 198.0539 180.0496 159.3089 140.3192 + 121.5652 106.6910 94.5529 84.3921 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Neodymium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 71.090 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.29171000E+02 +* T**-.5 = -0.61399000E+02 +* T**-2 = 0.47264000E+05 +* T**2 = 0.14652000E-04 +* Tlimit = 854.85C ++-------------------------------------------------------------------- +Nd(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 195.262 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 1.0000 Nd 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd(OH)3 -3.0000 H+ + 1.0000 Nd+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 18.0852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Nd(OH)3 1.0000 Nd+++ +* 3.0000 OH- +* ref-state data: +* logK = -23.900 [source: 95spa/bru] +* delG0f = -305.990 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Nd(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 195.262 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 1.0000 Nd 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd(OH)3(am) -3.0000 H+ + 1.0000 Nd+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 20.4852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Nd(OH)3(am) 1.0000 Nd+++ +* 3.0000 OH- +* ref-state data: +* logK = -21.500 [source: 95spa/bru] +* delG0f = -302.716 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Nd(OH)3(c) + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 195.262 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 1.0000 Nd 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd(OH)3(c) -3.0000 H+ + 1.0000 Nd+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.7852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Nd(OH)3(c) 1.0000 Nd+++ +* 3.0000 OH- +* ref-state data: +* logK = -26.200 [source: 95spa/bru] +* delG0f = -309.128 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Nd2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 468.508 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 2.0000 Nd 9.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd2(CO3)3 -3.0000 H+ + 2.0000 Nd+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.6636 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Nd2(CO3)3 2.0000 Nd+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -34.650 [source: 95spa/bru] +* delG0f = -747.044 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Nd2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 336.478 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Nd 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nd2O3 -6.0000 H+ + 2.0000 Nd+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 58.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Nd2O3 -6.0000 H+ +* 2.0000 Nd+++ 3.0000 H2O +* ref-state data: +* logK = 58.600 [source: 95spa/bru] +* delG0f = -411.318 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NdF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 210.243 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 H 1.0000 Nd + 0.5000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NdF3:.5H2O 0.5000 H2O + 1.0000 Nd+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -18.6000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 NdF3:.5H2O 0.5000 H2O +* 1.0000 Nd+++ 3.0000 F- +* ref-state data: +* logK = -18.600 [source: 95spa/bru] +* delG0f = -416.339 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NdOHCO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 221.257 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 C 1.0000 H 1.0000 Nd + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 NdOHCO3 -2.0000 H+ + 1.0000 H2O 1.0000 HCO3- + 1.0000 Nd+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.8239 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 NdOHCO3 1.0000 CO3-- +* 1.0000 Nd+++ 1.0000 OH- +* ref-state data: +* logK = -21.500 [source: 95spa/bru] +* delG0f = -353.717 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NdPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 419.364 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 20.0000 H 1.0000 Nd 14.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 NdPO4:10H2O -1.0000 H+ + 1.0000 HPO4-- 1.0000 Nd+++ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.1782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 NdPO4:10H2O 1.0000 Nd+++ +* 1.0000 PO4--- 10.0000 H2O +* ref-state data: +* logK = -24.500 [source: 95spa/bru] +* delG0f = -1004.401 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Nepheline NaAlSiO4 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 142.054 g/mol + V0PrTr = 54.160 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Al 1.0000 Na 4.0000 O + 1.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Nepheline -4.0000 H+ + 1.0000 Al+++ 1.0000 Na+ + 1.0000 SiO2(aq) 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.8500 13.8006 11.2314 8.7994 + 6.3557 4.3688 2.6655 1.1137 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -472.872 kcal/mol [reported] +* delH0f = -500.241 kcal/mol [reported] +* S0PrTr = 29.720 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.35908062E+02 +* T**1 = 0.64579180E-02 +* T**-2 = -0.73279650E+06 +* Tlimit = 1226.85C ++-------------------------------------------------------------------- +Nesquehonite MgCO3:3H2O + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-feb-1983 +* mol.wt. = 138.360 g/mol + V0PrTr = 74.790 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 C 6.0000 H 1.0000 Mg + 6.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Nesquehonite -1.0000 H+ + 1.0000 HCO3- 1.0000 Mg++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.4163 4.9955 4.8188 4.7099 + 4.5592 4.3500 4.0310 3.5189 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -412.035 kcal/mol [reported] +* delH0f = -472.576 kcal/mol [reported] +* S0PrTr = 46.760 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = -0.15748040E+04 +* T**1 = 0.38991730E+01 +* T**-2 = -0.41732500E+08 +* Tlimit = 33.35C +* delH0tr = 0.184 kcal/mol +* T**0 = 0.25246000E+02 +* T**1 = 0.91289000E-01 +* T**-2 = -0.42220000E+06 +* Tlimit = 66.85C ++-------------------------------------------------------------------- +Nickel Ni + sp.type = solid refstate +* EQ3/6 = com, alt, sup, pit + revised = 20-nov-1987 +* mol.wt. = 58.690 g/mol + V0PrTr = 6.588 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Ni +**** + 5 species in aqueous dissociation reaction: + -1.0000 Nickel -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 54.9833 49.5422 43.2856 37.5716 + 31.9384 27.4677 23.8010 20.6965 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Nickel +* ref-state data [source: 78hel/del ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 7.140 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.40600000E+01 +* T**1 = 0.70400000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 359.85C ++-------------------------------------------------------------------- +Ni(OH)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-jul-1984 +* mol.wt. = 92.705 g/mol + V0PrTr = 22.340 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 H 1.0000 Ni 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni(OH)2 -2.0000 H+ + 1.0000 Ni++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.3007 12.7485 11.0210 9.5163 + 8.1138 7.0593 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -447.200 kj/mol [reported] +* delG0f = -447.200 kj/mol [calculated] +* delH0f = -529.700 kj/mol [reported] +* S0PrTr = 88.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ni2P2O7 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-jul-1984 +* mol.wt. = 291.323 g/mol + V0PrTr = 70.730 cm**3/mol [source: 73don ] +**** + 3 element(s): + 2.0000 Ni 7.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni2P2O7 -1.0000 H2O + 2.0000 HPO4-- 2.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.8991 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2083.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ni2SiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 209.463 g/mol + V0PrTr = 42.610 cm**3/mol [source: 67rob/bet] +**** + 3 element(s): + 2.0000 Ni 4.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ni2SiO4 -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 H2O + 2.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.2652 14.3416 11.8964 9.5586 + 7.1913 5.2548 3.5858 2.0478 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 74nau/ryz ] +* delG0f = -314.800 kcal/mol [reported] +* delG0f = -314.800 kcal/mol [calculated] +* delH0f = -341.700 kcal/mol [reported] +* S0PrTr = 26.600 cal/(mol*K) [reported] +* Cp coefficients [source: 74nau/ryz units: cal] +* T**0 = 0.36640000E+02 +* T**1 = 0.54900000E-02 +* Tlimit = 1296.85C ++-------------------------------------------------------------------- +Ni3(PO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-jul-1984 +* mol.wt. = 366.013 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Ni 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ni3(PO4)2 -2.0000 H+ + 2.0000 HPO4-- 3.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -6.6414 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2353.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NiCO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 30-apr-1990 +* mol.wt. = 118.699 g/mol + V0PrTr = 27.052 cm**3/mol [source: 67rob/bet] +**** + 3 element(s): + 1.0000 C 1.0000 Ni 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NiCO3 -1.0000 H+ + 1.0000 HCO3- 1.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.5118 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -612.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NiCl2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-jul-1984 +* mol.wt. = 129.595 g/mol + V0PrTr = 36.700 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 2.0000 Cl 1.0000 Ni +**** + 3 species in aqueous dissociation reaction: + -1.0000 NiCl2 1.0000 Ni++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.8688 8.6113 7.0037 5.3789 + 3.5706 1.8929 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -259.032 kj/mol [reported] +* delG0f = -259.032 kj/mol [calculated] +* delH0f = -305.332 kj/mol [reported] +* S0PrTr = 97.650 j/(mol*K) [reported] ++-------------------------------------------------------------------- +NiCl2:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-jul-1984 +* mol.wt. = 165.626 g/mol + V0PrTr = 64.070 cm**3/mol [source: 73don ] +**** + 4 element(s): + 2.0000 Cl 4.0000 H 1.0000 Ni + 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NiCl2:2H2O 1.0000 Ni++ + 2.0000 Cl- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.4995 3.9327 3.2009 2.4705 + 1.6545 0.8598 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -760.100 kj/mol [reported] +* delG0f = -760.100 kj/mol [calculated] +* delH0f = -922.200 kj/mol [reported] +* S0PrTr = 176.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +NiCl2:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-jul-1984 +* mol.wt. = 201.657 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 8.0000 H 1.0000 Ni + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NiCl2:4H2O 1.0000 Ni++ + 2.0000 Cl- 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.0989 3.8561 3.5790 3.3584 + 3.1750 3.0114 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1234.900 kj/mol [reported] +* delG0f = -1234.900 kj/mol [calculated] +* delH0f = -1516.700 kj/mol [reported] +* S0PrTr = 243.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +NiF2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-jul-1984 +* mol.wt. = 96.687 g/mol + V0PrTr = 20.880 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 F 1.0000 Ni +**** + 3 species in aqueous dissociation reaction: + -1.0000 NiF2 1.0000 Ni++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9682 0.8772 -0.5666 -2.0664 + -3.7820 -5.4205 -7.1009 -9.0024 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -604.100 kj/mol [reported] +* delG0f = -604.100 kj/mol [calculated] +* delH0f = -651.400 kj/mol [reported] +* S0PrTr = 73.600 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.15000000E+02 +* T**1 = 0.43000000E-02 +* Tlimit = 1449.85C ++-------------------------------------------------------------------- +NiF2:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-jul-1984 +* mol.wt. = 168.748 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 F 8.0000 H 1.0000 Ni + 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NiF2:4H2O 1.0000 Ni++ + 2.0000 F- 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.0588 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1581.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +NiSO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-jul-1984 +* mol.wt. = 154.754 g/mol + V0PrTr = 42.050 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Ni 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 NiSO4 1.0000 Ni++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.6647 5.3197 3.5243 1.6456 + -0.5015 -2.5238 -4.5421 -6.7402 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -759.700 kj/mol [reported] +* delG0f = -759.700 kj/mol [calculated] +* delH0f = -872.910 kj/mol [reported] +* S0PrTr = 92.000 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.13800000E+03 ++-------------------------------------------------------------------- +NiSO4:6H2O(alpha) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit + revised = 22-mar-1994 +* mol.wt. = 262.845 g/mol + V0PrTr = 126.600 cm**3/mol [source: 79rob/hem] +**** + 4 element(s): + 12.0000 H 1.0000 Ni 10.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 NiSO4:6H2O(alpha) 1.0000 Ni++ + 1.0000 SO4-- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.0574 -2.0072 -1.8775 -1.6273 + -1.2411 -0.8739 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2224.610 kj/mol [reported] +* delG0f = -2224.610 kj/mol [calculated] +* delH0f = -2682.820 kj/mol [reported] +* S0PrTr = 334.370 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Nickelbischofite NiCl2:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-jul-1984 +* mol.wt. = 237.687 g/mol + V0PrTr = 123.150 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 2.0000 Cl 12.0000 H 1.0000 Ni + 6.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nickelbischofite 1.0000 Ni++ + 2.0000 Cl- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.1947 3.1681 3.2214 3.3975 + 3.6978 3.9846 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1713.190 kj/mol [reported] +* delG0f = -1713.190 kj/mol [calculated] +* delH0f = -2103.170 kj/mol [reported] +* S0PrTr = 344.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ningyoite CaUP2O8:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 01-aug-1980 +* mol.wt. = 504.080 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 1.0000 Ca 4.0000 H 10.0000 O + 2.0000 P 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 Ningyoite -2.0000 H+ + 1.0000 Ca++ 1.0000 U++++ + 2.0000 H2O 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -29.2979 -29.7931 -30.5706 -31.4824 + -32.6506 -33.9080 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78lan ] +* delG0f = -933.400 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 70.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Niter KNO3 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 101.103 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 K 1.0000 N 3.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Niter 1.0000 K+ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.8107 -0.2061 0.4030 0.8800 + 1.2751 1.5178 1.6509 1.6648 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -394.544 kj/mol [reported] +* delG0f = -394.543 kj/mol [calculated] +* delH0f = -494.460 kj/mol [reported] +* S0PrTr = 133.090 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.96270000E+02 ++-------------------------------------------------------------------- +Nitrobarite Ba(NO3)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 261.337 g/mol + V0PrTr = 80.580 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 1.0000 Ba 2.0000 N 6.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Nitrobarite 1.0000 Ba++ + 2.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.1841 -2.4523 -1.7984 -1.3849 + -1.2118 -1.3364 -1.7442 -2.5215 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -796.590 kj/mol [reported] +* delG0f = -796.590 kj/mol [calculated] +* delH0f = -992.070 kj/mol [reported] +* S0PrTr = 213.800 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.12554000E+03 +* T**1 = 0.14967000E+00 +* T**-2 = -0.16697000E+07 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +Nontronite-Ca Ca.165Fe2Al.33Si3.67H2O12 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 424.293 g/mol + V0PrTr = 131.100 cm**3/mol [source: 78wol ] +**** + 6 element(s): + 0.3300 Al 0.1650 Ca 2.0000 Fe + 2.0000 H 12.0000 O 3.6700 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Nontronite-Ca -7.3200 H+ + 0.1650 Ca++ 0.3300 Al+++ + 2.0000 Fe+++ 3.6700 SiO2(aq) + 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.3915 -11.5822 -12.6234 -13.9486 + -15.4751 -16.8671 -18.2346 -19.7093 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1079.492 kcal/mol [reported] +* delG0f = -1079.492 kcal/mol [calculated] +* delH0f = -1165.643 kcal/mol [reported] +* S0PrTr = 66.350 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.78191000E+02 +* T**1 = 0.52930000E-01 +* T**-2 = -0.13200000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Nontronite-Cs Cs.33Si4Fe1.67Mg.33H2O12 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 451.495 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 0.3300 Cs 1.6700 Fe 2.0000 H + 0.3300 Mg 12.0000 O 4.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Nontronite-Cs -6.0000 H+ + 0.3300 Cs+ 0.3300 Mg++ + 1.6700 Fe+++ 4.0000 H2O + 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.7409 5.7975 3.8485 1.6915 + -0.6042 -2.5180 -4.1863 -5.7541 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 88db 4 ] +* delG0f = -1081.293 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 70.978 cal/(mol*K) [reported] +* Cp coefficients [source: 88db 4 units: cal] +* T**0 = 0.78869000E+02 +* T**1 = 0.54073000E-01 +* T**-2 = -0.12943000E+07 +* Tlimit = 76.85C ++-------------------------------------------------------------------- +Nontronite-H H.33Fe2Al.33Si3.67H2O12 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 418.013 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 0.3300 Al 2.0000 Fe 2.3300 H + 12.0000 O 3.6700 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Nontronite-H -6.9900 H+ + 0.3300 Al+++ 2.0000 Fe+++ + 3.6700 SiO2(aq) 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.4711 -12.5401 -13.4382 -14.6295 + -16.0018 -17.2358 -18.4159 -19.6479 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1058.999 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 66.800 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.77438000E+02 +* T**1 = 0.54110000E-01 +* T**-2 = -0.12940000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Nontronite-K K.33Fe2Al.33Si3.67H2O12 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 430.583 g/mol + V0PrTr = 135.270 cm**3/mol [source: 78wol ] +**** + 6 element(s): + 0.3300 Al 2.0000 Fe 2.0000 H + 0.3300 K 12.0000 O 3.6700 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Nontronite-K -7.3200 H+ + 0.3300 Al+++ 0.3300 K+ + 2.0000 Fe+++ 3.6700 SiO2(aq) + 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.8593 -11.8648 -12.6926 -13.8213 + -15.1505 -16.3817 -17.6124 -18.9654 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1080.356 kcal/mol [reported] +* delG0f = -1080.356 kcal/mol [calculated] +* delH0f = -1167.879 kcal/mol [reported] +* S0PrTr = 68.570 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.79319000E+02 +* T**1 = 0.54180000E-01 +* T**-2 = -0.13090000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Nontronite-Mg Mg.165Fe2Al.33Si3.67H2O12 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 421.691 g/mol + V0PrTr = 129.760 cm**3/mol [source: 78wol ] +**** + 6 element(s): + 0.3300 Al 2.0000 Fe 2.0000 H + 0.1650 Mg 12.0000 O 3.6700 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Nontronite-Mg -7.3200 H+ + 0.1650 Mg++ 0.3300 Al+++ + 2.0000 Fe+++ 3.6700 SiO2(aq) + 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.3804 -11.6200 -12.7160 -14.0884 + -15.6578 -17.0809 -18.4719 -19.9648 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1075.647 kcal/mol [reported] +* delG0f = -1075.647 kcal/mol [calculated] +* delH0f = -1162.875 kcal/mol [reported] +* S0PrTr = 65.740 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.77945000E+02 +* T**1 = 0.53040000E-01 +* T**-2 = -0.13190000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Nontronite-Na Na.33Fe2Al.33Si3.67H2O12 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 425.267 g/mol + V0PrTr = 132.110 cm**3/mol [source: 78wol ] +**** + 6 element(s): + 0.3300 Al 2.0000 Fe 2.0000 H + 0.3300 Na 12.0000 O 3.6700 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Nontronite-Na -7.3200 H+ + 0.3300 Al+++ 0.3300 Na+ + 2.0000 Fe+++ 3.6700 SiO2(aq) + 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.4385 -11.5263 -12.4420 -13.6424 + -15.0323 -16.3030 -17.5600 -18.9316 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1078.271 kcal/mol [reported] +* delG0f = -1078.271 kcal/mol [calculated] +* delH0f = -1165.747 kcal/mol [reported] +* S0PrTr = 67.660 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.79277000E+02 +* T**1 = 0.53560000E-01 +* T**-2 = -0.13420000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Neptunium Np + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 03-apr-1990 +* mol.wt. = 237.048 g/mol + V0PrTr = 11.590 cm**3/mol [source: 89wea/lid] +**** + 1 element(s): + 1.0000 Np +**** + 5 species in aqueous dissociation reaction: + -1.0000 Neptunium -4.0000 H+ + -1.0000 O2(g) 1.0000 Np++++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 189.3042 171.2094 150.4715 131.5544 + 112.9434 98.2757 86.3960 76.5677 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Neptunium +* ref-state data [source: 84lem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 50.460 j/(mol*K) [reported] +* Cp coefficients [source: 84lem units: jou] +* T**0 = -0.40540000E+01 +* T**1 = 0.82550000E-01 +* T**-2 = 0.80580000E+06 +* Tlimit = 279.85C ++-------------------------------------------------------------------- +Np(HPO4)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-jul-1986 +* mol.wt. = 429.007 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 H 1.0000 Np 8.0000 O + 2.0000 P +**** + 3 species in aqueous dissociation reaction: + -1.0000 Np(HPO4)2 1.0000 Np++++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -30.8412 -30.9786 -31.5373 -32.4763 + -33.9305 -35.6260 -37.6178 -40.1094 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 84lem ] +* delG0f = -2858.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 200.000 j/(mol*K) [reported] +* Cp coefficients [source: 84lem units: jou] +* T**0 = 0.22400000E+03 ++-------------------------------------------------------------------- +Np(OH)4 + sp.type = solid +* EQ3/6 = com, alt + revised = 23-nov-1988 +* mol.wt. = 305.077 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 H 1.0000 Np 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Np(OH)4 -4.0000 H+ + 1.0000 Np++++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.1070 0.8103 -0.5939 -1.8059 + -2.9097 -3.6766 -4.2004 -4.5169 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 84lem ] +* delG0f = -1447.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 139.000 j/(mol*K) [reported] +* Cp coefficients [source: 84lem units: jou] +* T**0 = 0.13100000E+03 ++-------------------------------------------------------------------- +Np2O5 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 554.093 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Np 5.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Np2O5 -2.0000 H+ + 1.0000 H2O 2.0000 NpO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.5000 8.0000 6.0000 + 5.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Np2O5 -2.0000 H+ +* 1.0000 H2O 2.0000 NpO2+ +* ref-state data: +* logK = 9.500 [source: 84lem ] +* delG0f = -481.108 kcal/mol [calculated] +* delH0f = -513.232 kcal/mol [calculated] +* S0PrTr = 38.958 cal/(mol*K) [calculated] +* Cp coefficients [source: 84lem units: jou] +* T**0 = 0.99200000E+02 +* T**1 = 0.98600000E-01 +* Tlimit = 476.85C ++-------------------------------------------------------------------- +NpO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 269.047 g/mol + V0PrTr = 24.220 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Np 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2 -4.0000 H+ + 1.0000 Np++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.9238 -7.8026 -8.7744 -9.6475 + -10.5072 -11.1809 -11.7448 -12.2329 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 84lem ] +* delG0f = -1021.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 80.300 j/(mol*K) [reported] +* Cp coefficients [source: 84lem units: jou] +* T**0 = 0.56392000E+02 +* T**1 = 0.53737000E-01 +* T**-2 = -0.55180000E+06 +* Tlimit = 149.85C ++-------------------------------------------------------------------- +NpO2(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-jul-1986 +* mol.wt. = 303.061 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 H 1.0000 Np 4.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2(OH)2 -2.0000 H+ + 1.0000 NpO2++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.8811 5.9851 4.9893 4.1125 + 3.3018 2.7342 2.3644 2.1740 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 84lem ] +* delG0f = -1236.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 118.000 j/(mol*K) [reported] +* Cp coefficients [source: 84lem units: jou] +* T**0 = 0.11200000E+03 ++-------------------------------------------------------------------- +NpO2OH(am) + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 13-dec-1993 +* mol.wt. = 286.054 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 H 1.0000 Np 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 NpO2OH(am) -1.0000 H+ + 1.0000 H2O 1.0000 NpO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.8817 4.2364 3.5263 2.9309 + 2.4327 2.1441 2.0387 2.1040 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 84lem ] +* delG0f = -1128.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 101.000 j/(mol*K) [reported] +* Cp coefficients [source: 84lem units: jou] +* T**0 = 0.86000000E+02 ++-------------------------------------------------------------------- +Okenite CaSi2O4(OH)2:H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 27-may-1988 +* mol.wt. = 212.277 g/mol + V0PrTr = 94.770 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 1.0000 Ca 4.0000 H 7.0000 O + 2.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Okenite -2.0000 H+ + 1.0000 Ca++ 2.0000 SiO2(aq) + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.5353 10.3816 9.9340 9.5109 + 9.2147 9.1252 9.1619 9.2393 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -686.400 kcal/mol [reported] +* delG0f = -686.400 kcal/mol [calculated] +* delH0f = -750.300 kcal/mol [reported] +* S0PrTr = 40.900 cal/(mol*K) [reported] +* Cp coefficients [source: 95clo units: cal] +* T**0 = 0.10000000E+02 +* T**1 = 0.30000000E-02 +* T**-2 = 0.15000000E+04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Orpiment As2S3 + sp.type = solid +* EQ3/6 = com, alt + revised = 22-may-1990 +* mol.wt. = 246.041 g/mol + V0PrTr = 70.510 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 2.0000 As 3.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Orpiment -6.0000 H2O + 2.0000 H2AsO3- 3.0000 HS- + 5.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -86.1235 -79.4159 -72.1956 -66.1099 + -60.7594 -57.2215 -55.1239 -54.4576 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -168.600 kj/mol [reported] +* delG0f = -168.600 kj/mol [calculated] +* delH0f = -169.000 kj/mol [reported] +* S0PrTr = 163.600 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.25250000E+02 +* T**1 = 0.87100000E-02 +* Tlimit = 231.85C ++-------------------------------------------------------------------- +Otavite CdCO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 12-aug-1996 +* mol.wt. = 172.420 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 C 1.0000 Cd 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Otavite -1.0000 H+ + 1.0000 Cd++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.7712 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Otavite 1.0000 CO3-- +* 1.0000 Cd++ +* ref-state data: +* logK = -12.100 [source: 93sti/par] +* delG0f = -161.258 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Ottemannite Sn2S3 + sp.type = solid +* EQ3/6 = com, alt + revised = 31-jul-1984 +* mol.wt. = 333.618 g/mol + V0PrTr = 70.090 cm**3/mol [source: 86jen ] +**** + 2 element(s): + 3.0000 S 2.0000 Sn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ottemannite -3.0000 H+ + 1.0000 Sn++ 1.0000 Sn++++ + 3.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -50.1504 -46.2679 -42.0521 -38.5046 + -35.4395 -33.4823 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = -60.571 kcal/mol [calculated] +* delH0f = -63.000 kcal/mol [reported] +* S0PrTr = 39.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Oxychloride-Mg Mg2Cl(OH)3:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 03-sep-1985 +* mol.wt. = 207.146 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Cl 11.0000 H 2.0000 Mg + 7.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Oxychloride-Mg -3.0000 H+ + 1.0000 Cl- 2.0000 Mg++ + 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 25.8319 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -609.962 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Phosphorus P + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 17-may-1990 +* mol.wt. = 30.974 g/mol + V0PrTr = 17.200 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 Phosphorus -1.5000 H2O + -1.2500 O2(g) 1.0000 HPO4-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 142.2232 128.4803 112.4700 97.6163 + 82.7065 70.6376 60.5306 51.7173 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Phosphorus +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 41.090 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.35859000E+02 +* T**1 = -0.16031000E-01 +* T**-.5 = -0.15866000E+03 +* T**-2 = -0.20482000E+06 +* T**2 = 0.18309000E-04 +* Tlimit = 430.85C ++-------------------------------------------------------------------- +Paragonite NaAl3Si3O10(OH)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 382.200 g/mol + V0PrTr = 132.530 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 3.0000 Al 2.0000 H 1.0000 Na + 12.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Paragonite -10.0000 H+ + 1.0000 Na+ 3.0000 Al+++ + 3.0000 SiO2(aq) 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.5886 17.5220 12.1948 7.0439 + 1.7844 -2.5729 -6.3991 -9.9831 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1326.012 kcal/mol [reported] +* delH0f = -1416.963 kcal/mol [reported] +* S0PrTr = 66.400 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.97430000E+02 +* T**1 = 0.24500000E-01 +* T**-2 = -0.26440000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Paralaurionite PbClOH + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 07-jul-1988 +* mol.wt. = 259.660 g/mol + V0PrTr = 41.350 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 1.0000 Cl 1.0000 H 1.0000 O + 1.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Paralaurionite -1.0000 H+ + 1.0000 Cl- 1.0000 H2O + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.0413 0.2035 0.3334 0.4098 + 0.4243 0.3457 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78ric/nri ] +* delG0f = -391.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 112.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Pargasite NaCa2Al3Mg4Si6O22(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 835.825 g/mol + V0PrTr = 273.500 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 7 element(s): + 3.0000 Al 2.0000 Ca 2.0000 H + 4.0000 Mg 1.0000 Na 24.0000 O + 6.0000 Si +**** + 8 species in aqueous dissociation reaction: + -1.0000 Pargasite -22.0000 H+ + 1.0000 Na+ 2.0000 Ca++ + 3.0000 Al+++ 4.0000 Mg++ + 6.0000 SiO2(aq) 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 115.4402 101.9939 85.3279 69.6475 + 53.9729 41.3150 30.5609 20.8487 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -2846.728 kcal/mol [reported] +* delH0f = -3016.624 kcal/mol [reported] +* S0PrTr = 160.000 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.20580000E+03 +* T**1 = 0.41660000E-01 +* T**-2 = -0.50210000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Parsonsite Pb2UO2(PO4)2:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 09-nov-1993 +* mol.wt. = 910.401 g/mol + V0PrTr = 143.600 cm**3/mol [source: 86jen ] +**** + 5 element(s): + 4.0000 H 12.0000 O 2.0000 P + 2.0000 Pb 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 Parsonsite -2.0000 H+ + 1.0000 UO2++ 2.0000 H2O + 2.0000 HPO4-- 2.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -27.7911 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 78ric/nri ] +* delG0f = -3811.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Lead Pb + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 17-may-1990 +* mol.wt. = 207.200 g/mol + V0PrTr = 18.267 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Lead -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 50.2968 45.7379 40.4917 35.7001 + 30.9801 27.2408 24.1814 21.5945 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Lead +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 64.800 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.13743000E+02 +* T**1 = 0.15675000E-01 +* T**-.5 = 0.15920000E+03 +* T**-2 = -0.91526000E+05 +* Tlimit = 327.45C ++-------------------------------------------------------------------- +Pb(H2PO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 09-nov-1993 +* mol.wt. = 401.174 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 4.0000 H 8.0000 O 2.0000 P + 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb(H2PO4)2 1.0000 Pb++ + 2.0000 H+ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.8400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Pb(H2PO4)2 1.0000 Pb++ +* 2.0000 H+ 2.0000 HPO4-- +* ref-state data: +* logK = -9.840 [source: 73nri ] +* delG0f = -539.754 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb(IO3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 557.005 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 I 6.0000 O 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pb(IO3)2 1.0000 Pb++ + 2.0000 IO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.4316 -12.5173 -11.5720 -10.7907 + -10.1101 -9.6874 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -351.400 kj/mol [reported] +* delG0f = -351.400 kj/mol [calculated] +* delH0f = -495.400 kj/mol [reported] +* S0PrTr = 313.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(N3)2(mono) + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 291.240 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 6.0000 N 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pb(N3)2(mono) 1.0000 Pb++ + 2.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.6084 -8.3583 -7.1107 -6.1337 + -5.3495 -4.9321 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = 624.800 kj/mol [reported] +* delG0f = 624.800 kj/mol [calculated] +* delH0f = 478.200 kj/mol [reported] +* S0PrTr = 148.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(N3)2(orth) + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 291.240 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 6.0000 N 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pb(N3)2(orth) 1.0000 Pb++ + 2.0000 N3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.0802 -8.7963 -7.5098 -6.4973 + -5.6782 -5.2332 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = 622.300 kj/mol [reported] +* delG0f = 622.300 kj/mol [calculated] +* delH0f = 476.100 kj/mol [reported] +* S0PrTr = 149.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb(SCN)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 323.367 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 C 2.0000 N 1.0000 Pb + 2.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pb(SCN)2 1.0000 Pb++ + 2.0000 SCN- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.2215 -0.0910 -0.1461 -0.3586 + -0.7407 -1.2468 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = 160.990 kj/mol [reported] +* delG0f = 160.990 kj/mol [calculated] +* delH0f = 151.000 kj/mol [reported] +* S0PrTr = 299.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb2Cl2CO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 545.315 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 C 2.0000 Cl 3.0000 O + 2.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pb2Cl2CO3 -1.0000 H+ + 1.0000 HCO3- 2.0000 Cl- + 2.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.6180 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -952.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb2Cl5NH4 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 609.702 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 5.0000 Cl 4.0000 H 1.0000 N + 2.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pb2Cl5NH4 1.0000 H+ + 1.0000 NH3(aq) 2.0000 Pb++ + 5.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -21.6794 -19.6100 -17.5903 -16.0760 + -15.0027 -14.6553 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -842.870 kj/mol [reported] +* delG0f = -842.870 kj/mol [calculated] +* delH0f = -1034.490 kj/mol [reported] +* S0PrTr = 401.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb2O(N3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 514.440 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 6.0000 N 1.0000 O 2.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pb2O(N3)2 -2.0000 H+ + 1.0000 H2O 2.0000 N3- + 2.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -13.7066 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 333.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb2SiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 506.483 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 O 2.0000 Pb 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pb2SiO4 -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 H2O + 2.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.2900 18.0370 16.4454 14.9877 + 13.6358 12.6603 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1252.600 kj/mol [reported] +* delG0f = -1252.600 kj/mol [calculated] +* delH0f = -1363.100 kj/mol [reported] +* S0PrTr = 186.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb3(PO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-aug-1983 +* mol.wt. = 811.543 g/mol + V0PrTr = 115.770 cm**3/mol [source: 73don ] +**** + 3 element(s): + 8.0000 O 2.0000 P 3.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pb3(PO4)2 -2.0000 H+ + 2.0000 HPO4-- 3.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -19.9744 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 72nri 2 ] +* delG0f = -565.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb3SO6 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 749.662 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 6.0000 O 3.0000 Pb 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pb3SO6 -4.0000 H+ + 1.0000 SO4-- 2.0000 H2O + 3.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.7924 10.5981 9.0726 7.5773 + 5.9871 4.5583 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1230.000 kj/mol [reported] +* delG0f = -1230.000 kj/mol [calculated] +* delH0f = -1399.100 kj/mol [reported] +* S0PrTr = 274.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Pb4Cl2(OH)6 + sp.type = solid +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 1001.749 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 6.0000 H 6.0000 O + 4.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pb4Cl2(OH)6 -6.0000 H+ + 2.0000 Cl- 4.0000 Pb++ + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.2793 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1682.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb4O(PO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-aug-1983 +* mol.wt. = 1034.742 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 9.0000 O 2.0000 P 4.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pb4O(PO4)2 -4.0000 H+ + 1.0000 H2O 2.0000 HPO4-- + 4.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.5727 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 72nri 2 ] +* delG0f = -617.300 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pb4SO7 + sp.type = solid +* EQ3/6 = com, alt + revised = 07-jul-1988 +* mol.wt. = 972.862 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 7.0000 O 4.0000 Pb 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pb4SO7 -6.0000 H+ + 1.0000 SO4-- 3.0000 H2O + 4.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.8478 21.7354 19.1673 16.7453 + 14.2691 12.1514 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1427.500 kj/mol [reported] +* delG0f = -1427.500 kj/mol [calculated] +* delH0f = -1626.700 kj/mol [reported] +* S0PrTr = 340.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +PbBr2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 367.008 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Br 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbBr2 1.0000 Pb++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.8991 -5.2413 -4.6558 -4.2766 + -4.0811 -4.1252 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -261.920 kj/mol [reported] +* delG0f = -261.920 kj/mol [calculated] +* delH0f = -278.700 kj/mol [reported] +* S0PrTr = 161.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +PbBrF + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 306.102 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Br 1.0000 F 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 PbBrF 1.0000 Br- + 1.0000 F- 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.0418 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -455.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbCO3.PbO + sp.type = solid +* EQ3/6 = com, alt + revised = 12-jun-1990 +* mol.wt. = 490.409 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 C 4.0000 O 2.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 PbCO3.PbO -3.0000 H+ + 1.0000 H2O 1.0000 HCO3- + 2.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.5364 9.6711 8.6398 7.6868 + 6.7429 5.9624 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -816.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 204.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +PbF2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 245.197 g/mol + V0PrTr = 29.760 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 F 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbF2 1.0000 Pb++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.1957 -5.2047 -5.4113 -5.7853 + -6.3928 -7.1515 -8.1095 -9.4032 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -617.100 kj/mol [reported] +* delG0f = -617.100 kj/mol [calculated] +* delH0f = -664.000 kj/mol [reported] +* S0PrTr = 110.500 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.16500000E+02 +* T**1 = 0.41000000E-02 +* Tlimit = 823.85C ++-------------------------------------------------------------------- +PbFCl + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 29-sep-1996 +* mol.wt. = 261.651 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cl 1.0000 F 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 PbFCl 1.0000 Cl- + 1.0000 F- 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.5842 -8.9820 -8.4508 -8.1136 + -7.9546 -8.0289 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -488.200 kj/mol [reported] +* delG0f = -488.200 kj/mol [calculated] +* delH0f = -534.700 kj/mol [reported] +* S0PrTr = 121.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +PbHPO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 303.179 g/mol + V0PrTr = 53.560 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbHPO4 1.0000 HPO4-- + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -15.7275 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1202.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PbI2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 461.009 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 I 1.0000 Pb +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbI2 1.0000 Pb++ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.1140 -8.0418 -6.9702 -6.1456 + -5.5143 -5.2172 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -173.640 kj/mol [reported] +* delG0f = -173.640 kj/mol [calculated] +* delH0f = -175.480 kj/mol [reported] +* S0PrTr = 174.850 j/(mol*K) [reported] ++-------------------------------------------------------------------- +PbSO4(NH3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 337.325 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 6.0000 H 2.0000 N 4.0000 O + 1.0000 Pb 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 PbSO4(NH3)2 1.0000 Pb++ + 1.0000 SO4-- 2.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.5160 -2.0213 -1.5463 -1.1616 + -0.8295 -0.6503 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -833.300 kj/mol [reported] +* delG0f = -833.300 kj/mol [calculated] +* delH0f = -1099.600 kj/mol [reported] +* S0PrTr = 197.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +PbSO4(NH3)4 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 371.386 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 12.0000 H 4.0000 N 4.0000 O + 1.0000 Pb 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 PbSO4(NH3)4 1.0000 Pb++ + 1.0000 SO4-- 4.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.9993 1.5024 2.0709 2.6449 + 3.2876 3.8231 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -866.600 kj/mol [reported] +* delG0f = -866.600 kj/mol [calculated] +* delH0f = -1265.200 kj/mol [reported] +* S0PrTr = 337.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +PbSeO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 350.158 g/mol + V0PrTr = 52.810 cm**3/mol [source: 73don ] +**** + 3 element(s): + 4.0000 O 1.0000 Pb 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 PbSeO4 1.0000 Pb++ + 1.0000 SeO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.1867 -6.9372 -6.8194 -6.8620 + -7.0948 -7.5067 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -504.900 kj/mol [reported] +* delG0f = -504.900 kj/mol [calculated] +* delH0f = -609.200 kj/mol [reported] +* S0PrTr = 167.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Palladium Pd + sp.type = solid refstate +* EQ3/6 = com, alt, sup + revised = 31-oct-1990 +* mol.wt. = 106.420 g/mol + V0PrTr = 8.850 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Pd +**** + 5 species in aqueous dissociation reaction: + -1.0000 Palladium -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Pd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.3780 10.6196 8.6042 6.7751 + 4.9792 3.5484 2.3529 1.2986 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Palladium +* ref-state data [source: 90sas/sho ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 8.990 cal/(mol*K) [reported] +* Cp coefficients [source: 90sas/sho ] +* T**0 = 0.58000000E+01 +* T**1 = 0.13800000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +PdO + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 31-oct-1990 +* mol.wt. = 122.419 g/mol + V0PrTr = 14.070 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 O 1.0000 Pd +**** + 4 species in aqueous dissociation reaction: + -1.0000 PdO -2.0000 H+ + 1.0000 H2O 1.0000 Pd++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4531 0.0643 -0.3733 -0.7570 + -1.1261 -1.4291 -1.7113 -2.0115 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90sas/sho ] +* delG0f = -14.400 kcal/mol [reported] +* delH0f = -20.400 kcal/mol [reported] +* S0PrTr = 13.200 cal/(mol*K) [reported] +* Cp coefficients [source: 90sas/sho ] +* T**0 = 0.33000000E+01 +* T**1 = 0.14200000E-01 +* T**-2 = 0.00000000E+00 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Penroseite NiSe2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 216.610 g/mol + V0PrTr = 32.330 cm**3/mol [source: 86jen ] +**** + 2 element(s): + 1.0000 Ni 2.0000 Se +**** + 6 species in aqueous dissociation reaction: + -1.0000 Penroseite -1.0000 H2O + 0.5000 O2(g) 1.0000 Ni++ + 2.0000 H+ 2.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -104.9166 -97.3512 -88.7812 -81.0398 + -73.5094 -67.6843 -63.0707 -59.4043 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Blockite +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -25.223 kcal/mol [calculated] +* delH0f = -26.000 kcal/mol [reported] +* S0PrTr = 24.740 cal/(mol*K) [reported] +* Cp coefficients [source: 74mil units: cal] +* T**0 = 0.17370000E+02 +* T**1 = 0.49700000E-02 +* T**-2 = -0.72200000E+05 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +Pentahydrite MgSO4:5H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 01-feb-1983 +* mol.wt. = 210.445 g/mol + V0PrTr = 110.760 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 10.0000 H 1.0000 Mg 9.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pentahydrite 1.0000 Mg++ + 1.0000 SO4-- 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -1.3872 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* alternate name = Allenite +* ref-state data [source: 80har/wea ] +* delG0f = -571.766 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Periclase MgO + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 06-jul-1993 +* mol.wt. = 40.304 g/mol + V0PrTr = 11.248 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Mg 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Periclase -2.0000 H+ + 1.0000 H2O 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.7416 21.3354 18.5799 16.0822 + 13.6375 11.7016 10.1014 8.7162 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -136.086 kcal/mol [reported] +* delH0f = -143.800 kcal/mol [reported] +* S0PrTr = 6.440 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10180000E+02 +* T**1 = 0.17400000E-02 +* T**-2 = -0.14800000E+06 +* Tlimit = 1826.85C ++-------------------------------------------------------------------- +Petalite LiAlSi4O10 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-apr-1990 +* mol.wt. = 306.259 g/mol + V0PrTr = 128.400 cm**3/mol [source: 67rob/bet] +**** + 4 element(s): + 1.0000 Al 1.0000 Li 10.0000 O + 4.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Petalite -4.0000 H+ + 1.0000 Al+++ 1.0000 Li+ + 2.0000 H2O 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.0216 -3.8153 -4.3777 -5.2193 + -6.1782 -6.9963 -7.7423 -8.5167 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -4610.000 kj/mol [reported] +* delG0f = -4610.000 kj/mol [calculated] +* delH0f = -4886.100 kj/mol [reported] +* S0PrTr = 232.200 j/(mol*K) [reported] +* Cp coefficients [source: 84hem/rob units: jou] +* T**0 = 0.87626000E+03 +* T**1 = -0.20793000E+00 +* T**-.5 = -0.10691000E+05 +* T**-2 = 0.40330000E+07 +* T**2 = 0.53009000E-04 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Phlogopite KAlMg3Si3O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 417.260 g/mol + V0PrTr = 149.660 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 6 element(s): + 1.0000 Al 2.0000 H 1.0000 K + 3.0000 Mg 12.0000 O 3.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Phlogopite -10.0000 H+ + 1.0000 Al+++ 1.0000 K+ + 3.0000 Mg++ 3.0000 SiO2(aq) + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 42.0937 37.4400 31.5103 25.9003 + 20.3119 15.8204 12.0011 8.5120 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1396.187 kcal/mol [reported] +* delH0f = -1488.067 kcal/mol [reported] +* S0PrTr = 76.100 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10061000E+03 +* T**1 = 0.28780000E-01 +* T**-2 = -0.21500000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Phosgenite Pb2(CO3)Cl2 + sp.type = solid +* EQ3/6 = com, alt + revised = 07-jul-1988 +* mol.wt. = 545.315 g/mol + V0PrTr = 88.910 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 C 2.0000 Cl 3.0000 O + 2.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Phosgenite -1.0000 H+ + 1.0000 HCO3- 2.0000 Cl- + 2.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.5178 -9.6355 -8.8373 -8.3019 + -8.0329 -8.1439 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78ric/nri ] +* delG0f = -952.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 266.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Picromerite K2Mg(SO4)2:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 402.720 g/mol + V0PrTr = 197.500 cm**3/mol [source: 73don ] +**** + 5 element(s): + 12.0000 H 2.0000 K 1.0000 Mg + 14.0000 O 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Picromerite 1.0000 Mg++ + 2.0000 K+ 2.0000 SO4-- + 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.4396 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* alternate name = Schoenite +* ref-state data [source: 84har/mol ] +* delG0f = -945.568 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pirssonite Na2Ca(CO3)2:2H2O + sp.type = solid +* EQ3/6 = com, alt, hmw + revised = 03-sep-1985 +* mol.wt. = 242.106 g/mol + V0PrTr = 102.300 cm**3/mol [source: 73don ] +**** + 5 element(s): + 2.0000 C 1.0000 Ca 4.0000 H + 2.0000 Na 8.0000 O +**** + 6 species in aqueous dissociation reaction: + -1.0000 Pirssonite -2.0000 H+ + 1.0000 Ca++ 2.0000 H2O + 2.0000 HCO3- 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 11.3230 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -635.794 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Plattnerite PbO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 239.199 g/mol + V0PrTr = 25.010 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 2.0000 O 1.0000 Pb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Plattnerite -4.0000 H+ + 1.0000 Pb++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.9661 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -217.330 kj/mol [reported] +* delG0f = -217.330 kj/mol [calculated] +* delH0f = -277.400 kj/mol [reported] +* S0PrTr = 68.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Plumbogummite PbAl3(PO4)2(OH)5:H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-apr-1992 +* mol.wt. = 581.139 g/mol + V0PrTr = 142.790 cm**3/mol [source: 86jen ] +**** + 5 element(s): + 3.0000 Al 7.0000 H 14.0000 O + 2.0000 P 1.0000 Pb +**** + 6 species in aqueous dissociation reaction: + -1.0000 Plumbogummite -7.0000 H+ + 1.0000 Pb++ 2.0000 HPO4-- + 3.0000 Al+++ 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.1463 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Plumbogummite -5.0000 H+ +* 1.0000 Pb++ 2.0000 PO4--- +* 3.0000 Al+++ 6.0000 H2O +* ref-state data: +* logK = -32.790 [source: 80bal/nor] +* delG0f = -1227.199 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Prometium Pm + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 147.000 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Pm +**** + 5 species in aqueous dissociation reaction: + -1.0000 Prometium -3.0000 H+ + -0.7500 O2(g) 1.0000 Pm+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 178.5000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* alternate name = Prometium +* reference reaction: +* -1.0000 Prometium -3.0000 H+ +* -0.7500 O2(g) 1.0000 Pm+++ +* 1.5000 H2O +* ref-state data: +* logK = 178.500 [source: 95spa/bru] +* delG0f = 0.034 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pm(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 198.022 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pm(OH)3 -3.0000 H+ + 1.0000 Pm+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.4852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Pm(OH)3 1.0000 Pm+++ +* 3.0000 OH- +* ref-state data: +* logK = -24.500 [source: 95spa/bru] +* delG0f = -304.661 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pm(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 198.022 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pm(OH)3(am) -3.0000 H+ + 1.0000 Pm+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 18.2852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Pm(OH)3(am) 1.0000 Pm+++ +* 3.0000 OH- +* ref-state data: +* logK = -23.700 [source: 95spa/bru] +* delG0f = -303.569 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pm2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 474.028 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 9.0000 O 2.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pm2(CO3)3 -3.0000 H+ + 2.0000 Pm+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.5636 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Pm2(CO3)3 2.0000 Pm+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -34.550 [source: 95spa/bru] +* delG0f = -742.611 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pm2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 341.998 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 2.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pm2O3 -6.0000 H+ + 2.0000 Pm+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 48.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Pm2O3 -6.0000 H+ +* 2.0000 Pm+++ 3.0000 H2O +* ref-state data: +* logK = 48.800 [source: 95spa/bru] +* delG0f = -420.391 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PmF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 213.003 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 H 0.5000 O + 1.0000 Pm +**** + 4 species in aqueous dissociation reaction: + -1.0000 PmF3:.5H2O 0.5000 H2O + 1.0000 Pm+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -18.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 PmF3:.5H2O 0.5000 H2O +* 1.0000 Pm+++ 3.0000 F- +* ref-state data: +* logK = -18.100 [source: 95spa/bru] +* delG0f = -413.508 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PmPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 422.124 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 20.0000 H 14.0000 O 1.0000 P + 1.0000 Pm +**** + 5 species in aqueous dissociation reaction: + -1.0000 PmPO4:10H2O -1.0000 H+ + 1.0000 HPO4-- 1.0000 Pm+++ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.1782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 PmPO4:10H2O 1.0000 PO4--- +* 1.0000 Pm+++ 10.0000 H2O +* ref-state data: +* logK = -24.500 [source: 95spa/bru] +* delG0f = -1002.253 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Polydymite Ni3S4 + sp.type = solid +* EQ3/6 = com, alt + revised = 21-jul-1984 +* mol.wt. = 304.334 g/mol + V0PrTr = 64.140 cm**3/mol [source: 66cla ] +**** + 2 element(s): + 3.0000 Ni 4.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Polydymite -2.0000 H+ + 1.0000 S2-- 2.0000 HS- + 3.0000 Ni++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -51.6531 -48.9062 -46.0892 -43.8170 + -41.9839 -41.0456 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78vau/cra ] +* delG0f = -74.700 kcal/mol [reported] +* delG0f = -74.700 kcal/mol [calculated] +* delH0f = -78.000 kcal/mol [reported] +* S0PrTr = 40.950 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Polyhalite K2MgCa2(SO4)4:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 01-feb-1983 +* mol.wt. = 602.943 g/mol + V0PrTr = 218.100 cm**3/mol [source: 78don ] +**** + 6 element(s): + 2.0000 Ca 4.0000 H 2.0000 K + 1.0000 Mg 18.0000 O 4.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 Polyhalite 1.0000 Mg++ + 2.0000 Ca++ 2.0000 H2O + 2.0000 K+ 4.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -14.3124 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -1352.386 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Portlandite Ca(OH)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 74.093 g/mol + V0PrTr = 33.056 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 1.0000 Ca 2.0000 H 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Portlandite -2.0000 H+ + 1.0000 Ca++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 24.6242 22.5552 20.1960 18.0608 + 15.9702 14.3128 12.9403 11.7465 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -898.408 kj/mol [reported] +* delG0f = -898.408 kj/mol [calculated] +* delH0f = -986.085 kj/mol [reported] +* S0PrTr = 83.390 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.18667000E+03 +* T**1 = -0.21911000E-01 +* T**-.5 = -0.15998000E+04 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Praseodymium Pr + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 140.908 g/mol + V0PrTr = 20.800 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Pr +**** + 5 species in aqueous dissociation reaction: + -1.0000 Praseodymium -3.0000 H+ + -0.7500 O2(g) 1.0000 Pr+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 199.6732 181.5156 160.5886 141.4197 + 122.4804 107.4529 95.1855 84.9135 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Praseodymium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 73.930 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.29291000E-01 +* T**-.5 = 0.35092000E+03 +* T**-2 = -0.14325000E+06 +* Tlimit = 794.85C ++-------------------------------------------------------------------- +Pr(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 191.930 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pr(OH)3 -3.0000 H+ + 1.0000 Pr+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 19.5852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Pr(OH)3 1.0000 Pr+++ +* 3.0000 OH- +* ref-state data: +* logK = -22.400 [source: 95spa/bru] +* delG0f = -305.944 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pr(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 191.930 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pr(OH)3(am) -3.0000 H+ + 1.0000 Pr+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 21.0852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Pr(OH)3(am) 1.0000 Pr+++ +* 3.0000 OH- +* ref-state data: +* logK = -20.900 [source: 95spa/bru] +* delG0f = -303.898 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pr2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 461.843 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 9.0000 O 2.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pr2(CO3)3 -3.0000 H+ + 2.0000 Pr+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.8136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Pr2(CO3)3 2.0000 Pr+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -34.800 [source: 95spa/bru] +* delG0f = -751.249 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pr2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 329.813 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 2.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pr2O3 -6.0000 H+ + 2.0000 Pr+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 61.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Pr2O3 -6.0000 H+ +* 2.0000 Pr+++ 3.0000 H2O +* ref-state data: +* logK = 61.400 [source: 95spa/bru] +* delG0f = -411.499 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PrF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 206.910 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 H 0.5000 O + 1.0000 Pr +**** + 4 species in aqueous dissociation reaction: + -1.0000 PrF3:.5H2O 0.5000 H2O + 1.0000 Pr+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -18.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 PrF3:.5H2O 0.5000 H2O +* 1.0000 Pr+++ 3.0000 F- +* ref-state data: +* logK = -18.700 [source: 95spa/bru] +* delG0f = -418.475 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +PrPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1996 +* mol.wt. = 416.032 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 20.0000 H 14.0000 O 1.0000 P + 1.0000 Pr +**** + 5 species in aqueous dissociation reaction: + -1.0000 PrPO4:10H2O -1.0000 H+ + 1.0000 HPO4-- 1.0000 Pr+++ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.2782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 PrPO4:10H2O 1.0000 PO4--- +* 1.0000 Pr+++ 10.0000 H2O +* ref-state data: +* logK = -24.600 [source: 95spa/bru] +* delG0f = -1006.537 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Prehnite Ca2Al2Si3O10(OH)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 412.384 g/mol + V0PrTr = 140.330 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 2.0000 Al 2.0000 Ca 2.0000 H + 12.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Prehnite -10.0000 H+ + 2.0000 Al+++ 2.0000 Ca++ + 3.0000 SiO2(aq) 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 37.5873 32.9305 26.9312 21.1611 + 15.2874 10.4472 6.2373 2.3326 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1390.097 kcal/mol [reported] +* delH0f = -1481.649 kcal/mol [reported] +* S0PrTr = 65.000 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.91600000E+02 +* T**1 = 0.37820000E-01 +* T**-2 = -0.19600000E+07 +* Tlimit = 574.85C ++-------------------------------------------------------------------- +Przhevalskite Pb(UO2)2(PO4)2 + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 01-aug-1980 +* mol.wt. = 937.198 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 12.0000 O 2.0000 P 1.0000 Pb + 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Przhevalskite -2.0000 H+ + 1.0000 Pb++ 2.0000 HPO4-- + 2.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -19.0218 -20.0403 -21.4885 -23.0738 + -24.9756 -26.8631 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78lan ] +* delG0f = -1009.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 90.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Pseudowollastonite CaSiO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 116.162 g/mol + V0PrTr = 40.080 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 1.0000 Ca 3.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pseudowollastonite -2.0000 H+ + 1.0000 Ca++ 1.0000 H2O + 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.1688 13.9997 12.4571 10.9658 + 9.4613 8.2493 7.2295 6.3139 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 77bar/kna ] +* delG0f = N/A +* delG0f = -368.899 kcal/mol [calculated] +* delH0f = -388.900 kcal/mol [reported] +* S0PrTr = 20.900 cal/(mol*K) [reported] +* Cp coefficients [source: 88ber units: jou] +* T**0 = 0.14116000E+03 +* T**-.5 = -0.41720000E+03 +* T**-2 = -0.58576000E+07 +* T**-3 = 0.94074000E+09 +* Tlimit = 1399.85C ++-------------------------------------------------------------------- +Plutonium Pu + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 244.000 g/mol + V0PrTr = 12.040 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Pu +**** + 5 species in aqueous dissociation reaction: + -1.0000 Plutonium -4.0000 H+ + -1.0000 O2(g) 1.0000 Pu++++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 185.2497 167.4778 147.1092 128.5284 + 110.2484 95.8435 84.1797 74.5337 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Plutonium +* ref-state data [source: 86mor ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 54.460 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.31970000E+02 ++-------------------------------------------------------------------- +Pu(HPO4)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-dec-1993 +* mol.wt. = 435.959 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 H 8.0000 O 2.0000 P + 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pu(HPO4)2 1.0000 Pu++++ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -27.3275 -27.7025 -28.5342 -29.7227 + -31.4229 -33.3129 -35.4623 -38.0844 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lem/tre ] +* delG0f = -2818.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 187.000 j/(mol*K) [reported] +* Cp coefficients [source: 80lem/tre units: jou] +* T**0 = 0.22400000E+03 ++-------------------------------------------------------------------- +Pu(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 16-feb-1983 +* mol.wt. = 295.022 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pu(OH)3 -3.0000 H+ + 1.0000 Pu+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 24.8506 22.4499 19.7511 17.3282 + 14.9976 13.2318 11.8819 10.8687 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lem/tre ] +* delG0f = -1162.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 92.000 j/(mol*K) [reported] +* Cp coefficients [source: 80lem/tre units: jou] +* T**0 = 0.10500000E+03 ++-------------------------------------------------------------------- +Pu(OH)4 + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 14-dec-1993 +* mol.wt. = 312.029 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pu(OH)4 -4.0000 H+ + 1.0000 Pu++++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.8967 0.7578 -0.4654 -1.5125 + -2.4543 -3.0939 -3.5151 -3.7472 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lem/tre ] +* delG0f = -1426.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 107.000 j/(mol*K) [reported] +* Cp coefficients [source: 80lem/tre units: jou] +* T**0 = 0.13100000E+03 ++-------------------------------------------------------------------- +Pu2O3 + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 535.998 g/mol + V0PrTr = 50.900 cm**3/mol [source: 73don ] +**** + 2 element(s): + 3.0000 O 2.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pu2O3 -6.0000 H+ + 2.0000 Pu+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 53.9318 48.1332 41.5130 35.4578 + 29.4470 24.6688 20.7412 17.4323 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lem/tre ] +* delG0f = -1594.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 127.000 j/(mol*K) [reported] +* Cp coefficients [source: 80lem/tre units: jou] +* T**0 = 0.89870000E+02 +* T**1 = 0.16100000E+00 +* T**-2 = -0.12560000E+07 +* Tlimit = 200.00C ++-------------------------------------------------------------------- +PuF3 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-dec-1993 +* mol.wt. = 300.995 g/mol + V0PrTr = 31.760 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 3.0000 F 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuF3 1.0000 Pu+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.5453 -10.1872 -11.1728 -12.3413 + -13.8533 -15.4426 -17.2102 -19.3533 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lem/tre ] +* delG0f = -1482.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 126.100 j/(mol*K) [reported] +* Cp coefficients [source: 80lem/tre units: jou] +* T**0 = 0.92170000E+02 +* T**1 = 0.26670000E-01 +* T**-2 = -0.66900000E+06 +* Tlimit = 200.00C ++-------------------------------------------------------------------- +PuF4 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 319.994 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 F 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuF4 1.0000 Pu++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.7369 -13.2091 -15.2244 -17.4091 + -19.9960 -22.5094 -25.1083 -28.0587 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lem/tre ] +* delG0f = -1684.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 147.300 j/(mol*K) [reported] +* Cp coefficients [source: 80lem/tre units: jou] +* T**0 = 0.12760000E+03 +* T**1 = 0.31100000E-02 +* T**-2 = -0.10910000E+07 +* Tlimit = 200.00C ++-------------------------------------------------------------------- +PuO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-dec-1993 +* mol.wt. = 275.999 g/mol + V0PrTr = 23.830 cm**3/mol [source: 73don ] +**** + 2 element(s): + 2.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 PuO2 -4.0000 H+ + 1.0000 Pu++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.5134 -7.3646 -8.3049 -9.1502 + -9.9850 -10.6418 -11.1952 -11.6780 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lem/tre ] +* delG0f = -998.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 66.130 j/(mol*K) [reported] +* Cp coefficients [source: 80lem/tre units: jou] +* T**0 = 0.49320000E+02 +* T**1 = 0.80470000E-01 +* T**-2 = -0.62810000E+06 +* Tlimit = 200.00C ++-------------------------------------------------------------------- +PuO2(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 16-feb-1983 +* mol.wt. = 310.013 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 H 4.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 PuO2(OH)2 -2.0000 H+ + 1.0000 PuO2++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.1371 3.5499 2.9086 2.3554 + 1.8627 1.5457 1.3783 1.3548 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lem/tre ] +* delG0f = -1211.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 104.000 j/(mol*K) [reported] +* Cp coefficients [source: 80lem/tre units: jou] +* T**0 = 0.11200000E+03 ++-------------------------------------------------------------------- +PuO2HPO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 16-feb-1983 +* mol.wt. = 371.978 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 H 6.0000 O 1.0000 P + 1.0000 Pu +**** + 3 species in aqueous dissociation reaction: + -1.0000 PuO2HPO4 1.0000 HPO4-- + 1.0000 PuO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.5307 -12.6074 -12.9054 -13.3951 + -14.1351 -14.9738 -15.9217 -17.0714 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lem/tre ] +* delG0f = -1918.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 154.000 j/(mol*K) [reported] +* Cp coefficients [source: 80lem/tre units: jou] +* T**0 = 0.15900000E+03 ++-------------------------------------------------------------------- +PuO2OH(am) + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 14-dec-1993 +* mol.wt. = 293.006 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 H 3.0000 O 1.0000 Pu +**** + 4 species in aqueous dissociation reaction: + -1.0000 PuO2OH(am) -1.0000 H+ + 1.0000 H2O 1.0000 PuO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.1534 5.4628 4.7008 4.0583 + 3.5141 3.1897 3.0557 3.0977 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lem/tre ] +* delG0f = -1056.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = 87.000 j/(mol*K) [reported] +* Cp coefficients [source: 80lem/tre units: jou] +* T**0 = 0.86000000E+02 ++-------------------------------------------------------------------- +Pyrite FeS2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 15-jun-1984 +* mol.wt. = 119.979 g/mol + V0PrTr = 23.940 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Fe 2.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 Pyrite -1.0000 H2O + 0.2500 H+ 0.2500 SO4-- + 1.0000 Fe++ 1.7500 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -26.5030 -24.6534 -22.7519 -21.2343 + -20.0248 -19.3959 -19.2784 -19.7437 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -38.293 kcal/mol [reported] +* delH0f = -41.000 kcal/mol [reported] +* S0PrTr = 12.650 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.17880000E+02 +* T**1 = 0.13200000E-02 +* T**-2 = -0.30500000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Pyrolusite MnO2 + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 86.937 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Mn 2.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Pyrolusite 0.5000 Mn++ + 0.5000 MnO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -19.0121 -17.6439 -16.1758 -14.9379 + -13.8314 -13.0746 -12.5807 -12.3365 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -465.138 kj/mol [reported] +* delG0f = -465.138 kj/mol [calculated] +* delH0f = -520.030 kj/mol [reported] +* S0PrTr = 53.050 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.57665000E+02 +* T**1 = 0.13383000E-01 +* T**-.5 = 0.26688000E+03 +* T**-2 = -0.20526000E+07 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +Pyromorphite Pb5(PO4)3Cl + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-mar-1990 +* mol.wt. = 1356.367 g/mol + V0PrTr = 192.660 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 Cl 12.0000 O 3.0000 P + 5.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pyromorphite -3.0000 H+ + 1.0000 Cl- 3.0000 HPO4-- + 5.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -47.8954 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 73nri ] +* delG0f = -906.200 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pyromorphite-OH Pb5(OH)(PO4)3 + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 24-aug-1989 +* mol.wt. = 1337.921 g/mol + V0PrTr = 187.380 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 H 13.0000 O 3.0000 P + 5.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pyromorphite-OH -4.0000 H+ + 1.0000 H2O 3.0000 HPO4-- + 5.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -26.2653 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 72nri 2 ] +* delG0f = -902.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Pyrophyllite Al2Si4O10(OH)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 360.314 g/mol + V0PrTr = 126.600 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 Al 2.0000 H 12.0000 O + 4.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pyrophyllite -6.0000 H+ + 2.0000 Al+++ 4.0000 H2O + 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.6336 0.4397 -1.7853 -4.1970 + -6.7775 -8.9703 -10.9423 -12.8562 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1255.997 kcal/mol [reported] +* delH0f = -1345.313 kcal/mol [reported] +* S0PrTr = 57.200 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.79432000E+02 +* T**1 = 0.39214000E-01 +* T**-2 = -0.17282000E+07 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +Pyrrhotite FeS + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 06-jul-1994 +* mol.wt. = 87.913 g/mol + V0PrTr = 18.200 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Fe 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Pyrrhotite -1.0000 H+ + 1.0000 Fe++ 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.6351 -3.7193 -3.9171 -4.1964 + -4.6158 -5.1381 -5.7681 -6.5848 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -24.084 kcal/mol [reported] +* delH0f = -24.000 kcal/mol [reported] +* S0PrTr = 14.410 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.51900000E+01 +* T**1 = 0.26400000E-01 +* T**-2 = 0.00000000E+00 +* Tlimit = 137.85C +* delH0tr = 0.570 kcal/mol +* T**0 = 0.17400000E+02 +* T**1 = 0.00000000E+00 +* T**-2 = 0.00000000E+00 +* Tlimit = 324.85C +* delH0tr = 0.120 kcal/mol ++-------------------------------------------------------------------- +Quartz SiO2 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 60.084 g/mol + V0PrTr = 22.688 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 O 1.0000 Si +**** + 2 species in aqueous dissociation reaction: + -1.0000 Quartz 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.6319 -3.9993 -3.4734 -3.0782 + -2.7191 -2.4378 -2.2057 -2.0168 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -204.646 kcal/mol [reported] +* delH0f = -217.650 kcal/mol [reported] +* S0PrTr = 9.880 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11220000E+02 +* T**1 = 0.82000000E-02 +* T**-2 = -0.27000000E+06 +* Tlimit = 574.85C +* delH0tr = 0.290 kcal/mol +* delV0tr = 0.372 cm**3/mol +* (dP/dT)tr = 38.500 bar/K ++-------------------------------------------------------------------- +Radium Ra + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 28-dec-1983 +* mol.wt. = 226.025 g/mol + V0PrTr = 45.200 cm**3/mol [source: 89wea/lid] +**** + 1 element(s): + 1.0000 Ra +**** + 5 species in aqueous dissociation reaction: + -1.0000 Radium -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Ra++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 152.9548 139.9220 124.9554 111.3016 + 97.8800 87.2992 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* alternate name = Radium +* ref-state data [source: 82wag/eva ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 71.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ra(NO3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 28-dec-1983 +* mol.wt. = 350.035 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 N 6.0000 O 1.0000 Ra +**** + 3 species in aqueous dissociation reaction: + -1.0000 Ra(NO3)2 1.0000 Ra++ + 2.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.1016 -2.2419 -1.3626 -0.6405 + -0.0124 0.3797 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -796.100 kj/mol [reported] +* delG0f = -796.100 kj/mol [calculated] +* delH0f = -992.000 kj/mol [reported] +* S0PrTr = 222.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +RaCl2:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 28-dec-1983 +* mol.wt. = 332.961 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 4.0000 H 2.0000 O + 1.0000 Ra +**** + 4 species in aqueous dissociation reaction: + -1.0000 RaCl2:2H2O 1.0000 Ra++ + 2.0000 Cl- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.3292 -0.7647 -0.2033 0.2442 + 0.6102 0.7916 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1302.800 kj/mol [reported] +* delG0f = -1302.800 kj/mol [calculated] +* delH0f = -1464.000 kj/mol [reported] +* S0PrTr = 213.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +RaSO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 28-dec-1983 +* mol.wt. = 322.089 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 O 1.0000 Ra 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 RaSO4 1.0000 Ra++ + 1.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.1776 -10.4499 -9.7954 -9.3534 + -9.0906 -9.0765 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1365.600 kj/mol [reported] +* delG0f = -1365.600 kj/mol [calculated] +* delH0f = -1471.100 kj/mol [reported] +* S0PrTr = 138.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Rankinite Ca3Si2O7 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 288.401 g/mol + V0PrTr = 96.130 cm**3/mol [source: 73don ] +**** + 3 element(s): + 3.0000 Ca 7.0000 O 2.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Rankinite -6.0000 H+ + 2.0000 SiO2(aq) 3.0000 Ca++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 56.5406 51.9078 46.1886 40.8018 + 35.4162 31.0911 27.4679 24.2566 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 77bar/kna ] +* delG0f = N/A +* delG0f = -893.988 kcal/mol [calculated] +* delH0f = -941.700 kcal/mol [reported] +* S0PrTr = 50.400 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.61510000E+02 +* T**1 = 0.13340000E-01 +* T**-2 = -0.12820000E+07 +* Tlimit = 1426.85C ++-------------------------------------------------------------------- +Rubidium Rb + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 17-may-1990 +* mol.wt. = 85.468 g/mol + V0PrTr = 55.850 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Rb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Rubidium -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Rb+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 76.7857 70.4741 63.2217 56.6038 + 50.1009 44.9874 40.7750 37.3311 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Rubidium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 76.780 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.31060000E+02 +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.41678000E+02 +* T**1 = -0.28113000E-01 +* T**2 = 0.15320000E-04 +* Tlimit = 685.85C ++-------------------------------------------------------------------- +Rb2UO4 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 472.962 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 O 2.0000 Rb 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Rb2UO4 -4.0000 H+ + 1.0000 UO2++ 2.0000 H2O + 2.0000 Rb+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 36.7662 34.0089 30.9214 28.2055 + 25.6735 23.8242 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1800.141 kj/mol [reported] +* delG0f = -1800.141 kj/mol [calculated] +* delH0f = -1922.700 kj/mol [reported] +* S0PrTr = 203.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Rhenium Re + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 186.207 g/mol + V0PrTr = 8.860 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Re +**** + 5 species in aqueous dissociation reaction: + -1.0000 Rhenium -1.7500 O2(g) + -0.5000 H2O 1.0000 H+ + 1.0000 ReO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 111.2040 100.9029 89.0101 78.0820 + 67.2383 58.5895 51.4819 45.4531 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Rhenium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 36.530 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.21470000E+02 +* T**1 = 0.59728000E-02 +* T**-.5 = 0.56132000E+02 +* T**-2 = -0.11928000E+06 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Realgar AsS + sp.type = solid +* EQ3/6 = com, alt + revised = 12-apr-1990 +* mol.wt. = 106.988 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 As 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Realgar -2.0000 H2O + 0.5000 S2O4-- 1.0000 AsH3(aq) + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -60.2768 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 79rob/hem ] +* delG0f = -70.320 kj/mol [reported] +* delG0f = -70.320 kj/mol [calculated] +* delH0f = -71.340 kj/mol [reported] +* S0PrTr = 63.510 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Rhodochrosite MnCO3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 07-dec-1984 +* mol.wt. = 114.947 g/mol + V0PrTr = 31.075 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 C 1.0000 Mn 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Rhodochrosite -1.0000 H+ + 1.0000 HCO3- 1.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.1167 -0.1928 -0.6228 -1.0906 + -1.6601 -2.2491 -2.9076 -3.7232 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -195.045 kcal/mol [reported] +* delH0f = -212.521 kcal/mol [reported] +* S0PrTr = 23.900 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.21990000E+02 +* T**1 = 0.93000000E-02 +* T**-2 = -0.46900000E+06 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Rhodonite MnSiO3 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 131.022 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Mn 3.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Rhodonite -2.0000 H+ + 1.0000 H2O 1.0000 Mn++ + 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.6650 9.7301 8.4644 7.2367 + 6.0252 5.0893 4.3604 3.7810 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -1243.081 kj/mol [reported] +* delG0f = -1243.081 kj/mol [calculated] +* delH0f = -1319.350 kj/mol [reported] +* S0PrTr = 102.500 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.99043000E+02 +* T**1 = 0.19145000E-01 +* T**-.5 = 0.27447000E+03 +* T**-2 = -0.30407000E+07 +* Tlimit = 1226.85C ++-------------------------------------------------------------------- +Ripidolite-14A Mg3Fe2Al2Si3O10(OH)8 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 618.881 g/mol + V0PrTr = 209.620 cm**3/mol [source: 78wol ] +**** + 6 element(s): + 2.0000 Al 2.0000 Fe 8.0000 H + 3.0000 Mg 18.0000 O 3.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Ripidolite-14A -16.0000 H+ + 2.0000 Al+++ 2.0000 Fe++ + 3.0000 Mg++ 3.0000 SiO2(aq) + 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 69.8186 60.9638 50.2083 40.2030 + 30.2576 22.2270 15.3635 9.1004 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1796.994 kcal/mol [reported] +* delG0f = -1796.994 kcal/mol [calculated] +* delH0f = -1947.768 kcal/mol [reported] +* S0PrTr = 123.670 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.17038400E+03 +* T**1 = 0.42760000E-01 +* T**-2 = -0.36010000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Ripidolite-7A Mg3Fe2Al2Si3O10(OH)8 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 618.881 g/mol + V0PrTr = 215.380 cm**3/mol [source: 78wol ] +**** + 6 element(s): + 2.0000 Al 2.0000 Fe 8.0000 H + 3.0000 Mg 18.0000 O 3.0000 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Ripidolite-7A -16.0000 H+ + 2.0000 Al+++ 2.0000 Fe++ + 3.0000 Mg++ 3.0000 SiO2(aq) + 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 73.4185 64.3371 53.3326 43.1102 + 32.9604 24.7746 17.7889 11.4271 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1792.392 kcal/mol [reported] +* delG0f = -1792.392 kcal/mol [calculated] +* delH0f = -1944.457 kcal/mol [reported] +* S0PrTr = 119.340 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.16670400E+03 +* T**1 = 0.51280000E-01 +* T**-2 = -0.39420000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Romarchite SnO + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 06-jul-1993 +* mol.wt. = 134.709 g/mol + V0PrTr = 20.895 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 O 1.0000 Sn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Romarchite -2.0000 H+ + 1.0000 H2O 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.4958 1.3625 1.2001 1.0511 + 0.8976 0.7546 0.5968 0.3970 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 85jac/hel ] +* delG0f = -61.459 kcal/mol [reported] +* delH0f = -68.340 kcal/mol [reported] +* S0PrTr = 13.660 cal/(mol*K) [reported] +* Cp coefficients [source: 85jac/hel ] +* T**0 = 0.95500000E+01 +* T**1 = 0.35000000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 963.85C ++-------------------------------------------------------------------- +Ruthenium Ru + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 101.070 g/mol + V0PrTr = 8.171 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Ru +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ruthenium -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Ru++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.2210 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* alternate name = Ruthenium +* ref-state data [source: 85rar 1 ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 28.610 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.29062000E+02 +* T**-.5 = -0.12368000E+03 +* T**-2 = 0.16966000E+06 +* T**2 = 0.26805000E-05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Ru(OH)3:H2O(am) + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 29-feb-1984 +* mol.wt. = 170.107 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 5.0000 H 4.0000 O 1.0000 Ru +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ru(OH)3:H2O(am) -3.0000 H+ + 1.0000 Ru+++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.6338 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -766.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuBr3 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-mar-1983 +* mol.wt. = 340.782 g/mol + V0PrTr = 63.930 cm**3/mol [source: 73don ] +**** + 2 element(s): + 3.0000 Br 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuBr3 1.0000 Ru+++ + 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 3.1479 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -120.800 kj/mol [reported] +* delG0f = -120.800 kj/mol [calculated] +* delH0f = -147.800 kj/mol [reported] +* S0PrTr = 166.500 j/(mol*K) [reported] +* Cp coefficients [source: 85rar 1 units: jou] +* T**0 = 0.11500000E+03 ++-------------------------------------------------------------------- +RuCl3 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-feb-1984 +* mol.wt. = 207.428 g/mol + V0PrTr = 66.700 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 3.0000 Cl 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuCl3 1.0000 Ru+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 10.8215 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -158.700 kj/mol [reported] +* delG0f = -158.700 kj/mol [calculated] +* delH0f = -221.200 kj/mol [reported] +* S0PrTr = 153.300 j/(mol*K) [reported] +* Cp coefficients [source: 85rar 1 units: jou] +* T**0 = 0.10900000E+03 ++-------------------------------------------------------------------- +RuI3 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-mar-1983 +* mol.wt. = 481.783 g/mol + V0PrTr = 79.230 cm**3/mol [source: 73don ] +**** + 2 element(s): + 3.0000 I 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuI3 1.0000 Ru+++ + 3.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.4614 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -53.500 kj/mol [reported] +* delG0f = -53.500 kj/mol [calculated] +* delH0f = -58.400 kj/mol [reported] +* S0PrTr = 186.300 j/(mol*K) [reported] +* Cp coefficients [source: 85rar 1 units: jou] +* T**0 = 0.10700000E+03 ++-------------------------------------------------------------------- +RuO2 + sp.type = solid +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 133.069 g/mol + V0PrTr = 19.090 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 O 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuO2 -2.0000 H+ + 1.0000 Ru(OH)2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.4835 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -253.100 kj/mol [reported] +* delG0f = -253.100 kj/mol [calculated] +* delH0f = -307.200 kj/mol [reported] +* S0PrTr = 52.200 j/(mol*K) [reported] +* Cp coefficients [source: 63sch/teb units: cal] +* T**0 = 0.17020000E+02 +* T**1 = 0.19400000E-02 +* T**-2 = -0.34200000E+06 +* Tlimit = 1226.85C ++-------------------------------------------------------------------- +RuO2:2H2O(am) + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 24-sep-1990 +* mol.wt. = 169.099 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Ru +**** + 4 species in aqueous dissociation reaction: + -1.0000 RuO2:2H2O(am) -2.0000 H+ + 1.0000 Ru(OH)2++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.9045 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -691.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +RuO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-feb-1984 +* mol.wt. = 165.068 g/mol + V0PrTr = 50.170 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 4.0000 O 1.0000 Ru +**** + 2 species in aqueous dissociation reaction: + -1.0000 RuO4 1.0000 RuO4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.9636 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -159.500 kj/mol [reported] +* delG0f = -159.500 kj/mol [calculated] +* delH0f = -244.400 kj/mol [reported] +* S0PrTr = 154.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +RuSe2 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-mar-1994 +* mol.wt. = 258.990 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Ru 2.0000 Se +**** + 5 species in aqueous dissociation reaction: + -1.0000 RuSe2 -2.0000 H2O + 1.0000 Ru(OH)2++ 2.0000 H+ + 2.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -113.7236 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = -138.000 kj/mol [reported] +* delG0f = -138.000 kj/mol [calculated] +* delH0f = -146.400 kj/mol [reported] +* S0PrTr = 85.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Rutherfordine UO2CO3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 24-aug-1990 +* mol.wt. = 330.037 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 C 5.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 Rutherfordine -1.0000 H+ + 1.0000 HCO3- 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.8240 -4.1064 -4.5058 -4.9551 + -5.4921 -5.9968 -6.4813 -6.9890 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1562.930 kj/mol [reported] +* delG0f = -1562.930 kj/mol [calculated] +* delH0f = -1689.530 kj/mol [reported] +* S0PrTr = 144.200 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12010000E+03 ++-------------------------------------------------------------------- +Rutile TiO2 + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 06-jul-1993 +* mol.wt. = 79.879 g/mol + V0PrTr = 18.820 cm**3/mol [source: supcrt92 ] +**** + 2 element(s): + 2.0000 O 1.0000 Ti +**** + 3 species in aqueous dissociation reaction: + -1.0000 Rutile -2.0000 H2O + 1.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.6452 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: supcrt92 ] +* delG0f = -212.883 kcal/mol [reported] +* delG0f = -212.883 kcal/mol [calculated] +* delH0f = -226.101 kcal/mol [reported] +* S0PrTr = 12.020 cal/(mol*K) [reported] +* Cp coefficients [source: 88ber units: jou] +* T**0 = 0.77839996E+02 +* T**-2 = -0.33678000E+07 +* T**-3 = 0.40294000E+09 +* Tlimit = 1472.85C ++-------------------------------------------------------------------- +Sulfur S + sp.type = solid refstate +* EQ3/6 = com, alt, nea + revised = 17-may-1990 +* mol.wt. = 32.066 g/mol + V0PrTr = 15.511 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sulfur -1.0000 H2O + 0.5000 O2(g) 1.0000 H+ + 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -48.0111 -43.6489 -38.7374 -34.3528 + -30.1627 -26.9925 -24.5805 -22.8041 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Sulfur +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 32.054 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.22720000E+02 ++-------------------------------------------------------------------- +Safflorite CoAs2 + sp.type = solid +* EQ3/6 = com, alt + revised = 25-apr-1990 +* mol.wt. = 208.776 g/mol + V0PrTr = 27.775 cm**3/mol [source: 67rob/bet] +**** + 2 element(s): + 2.0000 As 1.0000 Co +**** + 7 species in aqueous dissociation reaction: + -1.0000 Safflorite -2.0000 H2O + -1.0000 H+ -0.5000 O2(g) + 1.0000 AsH3(aq) 1.0000 Co++ + 1.0000 H2AsO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.0910 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 74nau/ryz ] +* delG0f = -23.100 kcal/mol [reported] +* delG0f = -23.100 kcal/mol [calculated] +* delH0f = -19.900 kcal/mol [reported] +* S0PrTr = 24.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Saleeite Mg(UO2)2(PO4)2 + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 01-aug-1980 +* mol.wt. = 754.303 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Mg 12.0000 O 2.0000 P + 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Saleeite -2.0000 H+ + 1.0000 Mg++ 2.0000 HPO4-- + 2.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -17.7958 -19.4575 -21.6279 -23.8544 + -26.3704 -28.7331 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78lan ] +* delG0f = -1111.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 82.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sanbornite BaSi2O5 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 273.495 g/mol + V0PrTr = 72.550 cm**3/mol [source: 86jen ] +**** + 3 element(s): + 1.0000 Ba 5.0000 O 2.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sanbornite -2.0000 H+ + 1.0000 Ba++ 1.0000 H2O + 2.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.7582 9.4753 8.7374 7.8905 + 6.9941 6.2726 5.6725 5.1223 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -2410.700 kj/mol [reported] +* delG0f = -2410.700 kj/mol [calculated] +* delH0f = -2548.100 kj/mol [reported] +* S0PrTr = 153.100 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.13410000E+03 ++-------------------------------------------------------------------- +Sanidine_high KAlSi3O8 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 278.332 g/mol + V0PrTr = 109.008 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 1.0000 Al 1.0000 K 8.0000 O + 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Sanidine_high -4.0000 H+ + 1.0000 Al+++ 1.0000 K+ + 2.0000 H2O 3.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.1557 0.9239 0.0298 -1.0595 + -2.2627 -3.2926 -4.2244 -5.1495 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -893.738 kcal/mol [reported] +* delH0f = -946.538 kcal/mol [reported] +* S0PrTr = 54.530 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.63830000E+02 +* T**1 = 0.12900000E-01 +* T**-2 = -0.17050000E+07 +* Tlimit = 1126.85C ++-------------------------------------------------------------------- +Saponite-Ca Ca.165Mg3Al.33Si3.67O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-may-1990 +* mol.wt. = 385.514 g/mol + V0PrTr = 135.680 cm**3/mol [source: 78wol ] +**** + 6 element(s): + 0.3300 Al 0.1650 Ca 2.0000 H + 3.0000 Mg 12.0000 O 3.6700 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Saponite-Ca -7.3200 H+ + 0.1650 Ca++ 0.3300 Al+++ + 3.0000 Mg++ 3.6700 SiO2(aq) + 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 29.2440 26.2900 22.1907 18.2025 + 14.2134 11.0280 8.3382 5.8721 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1345.100 kcal/mol [reported] +* delG0f = -1345.100 kcal/mol [calculated] +* delH0f = -1436.455 kcal/mol [reported] +* S0PrTr = 62.640 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.85241000E+02 +* T**1 = 0.39550000E-01 +* T**-2 = -0.14090000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Saponite-Cs Cs.33Si3.67Al.33Mg3O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 422.760 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 6 element(s): + 0.3300 Al 0.3300 Cs 2.0000 H + 3.0000 Mg 12.0000 O 3.6700 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Saponite-Cs -7.3200 H+ + 0.3300 Al+++ 0.3300 Cs+ + 3.0000 Mg++ 3.6700 SiO2(aq) + 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.6027 25.8528 21.9832 18.2040 + 14.4402 11.4665 9.0042 6.8087 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 88db 4 ] +* delG0f = -1346.901 kcal/mol [reported] +* delG0f = -1346.901 kcal/mol [calculated] +* delH0f = -1438.397 kcal/mol [reported] +* S0PrTr = 67.268 cal/(mol*K) [reported] +* Cp coefficients [source: 88db 4 units: cal] +* T**0 = 0.85919000E+02 +* T**1 = 0.40693000E-01 +* T**-2 = -0.13833000E+07 +* Tlimit = 76.85C ++-------------------------------------------------------------------- +Saponite-H H.33Mg3Al.33Si3.67O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-may-1990 +* mol.wt. = 379.234 g/mol + V0PrTr = 136.850 cm**3/mol [source: 78wol ] +**** + 5 element(s): + 0.3300 Al 2.3300 H 3.0000 Mg + 12.0000 O 3.6700 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Saponite-H -6.9900 H+ + 0.3300 Al+++ 3.0000 Mg++ + 3.6700 SiO2(aq) 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.1635 25.3321 21.3768 17.5233 + 13.6722 10.6035 8.0184 5.6534 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1324.607 kcal/mol [reported] +* delG0f = -1324.607 kcal/mol [calculated] +* delH0f = -1416.886 kcal/mol [reported] +* S0PrTr = 63.050 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.84488000E+02 +* T**1 = 0.40730000E-01 +* T**-2 = -0.13830000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Saponite-K K.33Mg3Al.33Si3.67O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-may-1990 +* mol.wt. = 391.804 g/mol + V0PrTr = 139.850 cm**3/mol [source: 78wol ] +**** + 6 element(s): + 0.3300 Al 2.0000 H 0.3300 K + 3.0000 Mg 12.0000 O 3.6700 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Saponite-K -7.3200 H+ + 0.3300 Al+++ 0.3300 K+ + 3.0000 Mg++ 3.6700 SiO2(aq) + 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.7760 26.0075 22.1217 18.3303 + 14.5386 11.5143 8.9615 6.6172 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1345.964 kcal/mol [reported] +* delG0f = -1345.964 kcal/mol [calculated] +* delH0f = -1437.694 kcal/mol [reported] +* S0PrTr = 64.850 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.86369000E+02 +* T**1 = 0.40810000E-01 +* T**-2 = -0.13990000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Saponite-Mg Mg3.165Al.33Si3.67O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-may-1990 +* mol.wt. = 382.912 g/mol + V0PrTr = 133.660 cm**3/mol [source: 78wol ] +**** + 5 element(s): + 0.3300 Al 2.0000 H 3.1650 Mg + 12.0000 O 3.6700 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Saponite-Mg -7.3200 H+ + 0.3300 Al+++ 3.1650 Mg++ + 3.6700 SiO2(aq) 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 29.2521 26.2523 22.1016 18.0692 + 14.0402 10.8261 8.1146 5.6316 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1341.255 kcal/mol [reported] +* delG0f = -1341.255 kcal/mol [calculated] +* delH0f = -1432.732 kcal/mol [reported] +* S0PrTr = 61.880 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.85000000E+02 +* T**1 = 0.39660000E-01 +* T**-2 = -0.14080000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Saponite-Na Na.33Mg3Al.33Si3.67O10(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-may-1990 +* mol.wt. = 386.488 g/mol + V0PrTr = 136.690 cm**3/mol [source: 78wol ] +**** + 6 element(s): + 0.3300 Al 2.0000 H 3.0000 Mg + 0.3300 Na 12.0000 O 3.6700 Si +**** + 7 species in aqueous dissociation reaction: + -1.0000 Saponite-Na -7.3200 H+ + 0.3300 Al+++ 0.3300 Na+ + 3.0000 Mg++ 3.6700 SiO2(aq) + 4.6600 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 29.1970 26.3459 22.3721 18.5087 + 14.6562 11.5921 9.0128 6.6499 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1343.879 kcal/mol [reported] +* delG0f = -1343.879 kcal/mol [calculated] +* delH0f = -1435.558 kcal/mol [reported] +* S0PrTr = 63.950 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.86327000E+02 +* T**1 = 0.40180000E-01 +* T**-2 = -0.14310000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Antimony Sb + sp.type = solid refstate +* EQ3/6 = com + revised = 20-nov-1987 +* mol.wt. = 121.750 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Sb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Antimony -1.5000 H2O + -0.7500 O2(g) 1.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 50.6181 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* alternate name = Antimony +* ref-state data [source: 92gre/fug ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 45.520 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.25230000E+02 ++-------------------------------------------------------------------- +Sb(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-nov-1993 +* mol.wt. = 172.772 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Sb +**** + 2 species in aqueous dissociation reaction: + -1.0000 Sb(OH)3 1.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.0953 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -685.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sb2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1993 +* mol.wt. = 291.498 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 2.0000 Sb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sb2O3 -3.0000 H2O + 2.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.9900 -8.9600 -7.7700 -6.6800 + -5.6200 -4.7800 -4.1000 -3.5400 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Sb2O3 -3.0000 H2O +* 2.0000 Sb(OH)3(aq) +* ref-state data: +* logK = -8.960 [source: 89spy/ree] +* delG0f = -150.335 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sb2O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1993 +* mol.wt. = 307.498 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 O 2.0000 Sb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sb2O4 -3.0000 H2O + 0.5000 O2(g) 2.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -38.1647 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -795.700 kj/mol [reported] +* delG0f = -795.700 kj/mol [calculated] +* delH0f = -907.500 kj/mol [reported] +* S0PrTr = 127.200 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.11460000E+03 ++-------------------------------------------------------------------- +Sb2O5 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1993 +* mol.wt. = 323.497 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 O 2.0000 Sb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sb2O5 -3.0000 H2O + 1.0000 O2(g) 2.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -44.0337 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -829.200 kj/mol [reported] +* delG0f = -829.200 kj/mol [calculated] +* delH0f = -971.900 kj/mol [reported] +* S0PrTr = 125.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Sb4O6(cubic) + sp.type = solid +* EQ3/6 = com, alt + revised = 19-nov-1993 +* mol.wt. = 582.996 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 6.0000 O 4.0000 Sb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sb4O6(cubic) -6.0000 H2O + 4.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -19.6896 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1268.100 kj/mol [reported] +* delG0f = -1268.100 kj/mol [calculated] +* delH0f = -1440.600 kj/mol [reported] +* S0PrTr = 220.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Sb4O6(orthorhombic) + sp.type = solid +* EQ3/6 = com, alt + revised = 19-nov-1993 +* mol.wt. = 582.996 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 6.0000 O 4.0000 Sb +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sb4O6(orthorhombic) -6.0000 H2O + 4.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -17.0442 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1253.000 kj/mol [reported] +* delG0f = -1253.000 kj/mol [calculated] +* delH0f = -1417.100 kj/mol [reported] +* S0PrTr = 246.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +SbBr3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-nov-1993 +* mol.wt. = 361.462 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Br 1.0000 Sb +**** + 5 species in aqueous dissociation reaction: + -1.0000 SbBr3 -3.0000 H2O + 1.0000 Sb(OH)3(aq) 3.0000 Br- + 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 1.0554 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -239.300 kj/mol [reported] +* delG0f = -239.300 kj/mol [calculated] +* delH0f = -259.400 kj/mol [reported] +* S0PrTr = 207.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +SbCl3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-nov-1993 +* mol.wt. = 228.108 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Cl 1.0000 Sb +**** + 5 species in aqueous dissociation reaction: + -1.0000 SbCl3 -3.0000 H2O + 1.0000 Sb(OH)3(aq) 3.0000 Cl- + 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.5878 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -323.670 kj/mol [reported] +* delG0f = -323.670 kj/mol [calculated] +* delH0f = -382.170 kj/mol [reported] +* S0PrTr = 184.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Scandium Sc + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 44.956 g/mol + V0PrTr = 15.038 cm**3/mol [source: 78 rob/he] +**** + 1 element(s): + 1.0000 Sc +**** + 5 species in aqueous dissociation reaction: + -1.0000 Scandium -3.0000 H+ + -0.7500 O2(g) 1.0000 Sc+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 181.7964 165.0962 145.8722 128.2836 + 110.9224 97.1552 85.9159 76.5003 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Scandium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 34.640 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.17475000E+02 +* T**1 = 0.47392000E-02 +* T**-.5 = 0.15482000E+03 +* T**-2 = -0.24760000E+06 +* T**2 = 0.43418000E-05 +* Tlimit = 1334.85C ++-------------------------------------------------------------------- +Scacchite MnCl2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 125.843 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Cl 1.0000 Mn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Scacchite 1.0000 Mn++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.8784 8.7785 7.3296 5.8186 + 4.1045 2.5014 0.9189 -0.7978 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -440.500 kj/mol [reported] +* delG0f = -440.500 kj/mol [calculated] +* delH0f = -481.290 kj/mol [reported] +* S0PrTr = 118.240 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.76261000E+02 +* T**1 = 0.11910000E-01 +* T**-2 = -0.60475000E+06 +* Tlimit = 649.85C ++-------------------------------------------------------------------- +Schoepite UO3:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 17-nov-1993 +* mol.wt. = 322.058 g/mol + V0PrTr = 66.080 cm**3/mol [source: 73don ] +**** + 3 element(s): + 4.0000 H 5.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 Schoepite -2.0000 H+ + 1.0000 UO2++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.6598 4.8333 3.9236 3.1255 + 2.4029 1.9408 1.5692 1.3827 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1636.500 kj/mol [reported] +* delG0f = -1636.506 kj/mol [calculated] +* delH0f = -1826.100 kj/mol [reported] +* S0PrTr = 188.540 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.84238000E+02 +* T**1 = 0.29459200E+00 +* Tlimit = 126.85C +* Cp coefficients [source: 87tas/oha units: cal] +* T**0 = 0.22658001E+02 +* T**1 = 0.59273001E-01 +* T**-2 = 0.66920000E+06 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Schoepite-dehy(.393) UO3:.393H2O + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 293.107 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 0.7860 H 3.3930 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 Schoepite-dehy(.393) -2.0000 H+ + 1.0000 UO2++ 1.3930 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.8621 6.7243 5.4857 4.4258 + 3.4796 2.8447 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 88oha/lew ] +* delG0f = -1244.600 kj/mol [reported] +* delG0f = -1244.562 kj/mol [calculated] +* delH0f = -1347.900 kj/mol [reported] +* S0PrTr = 103.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Schoepite-dehy(.648) UO3:.648H2O + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 297.701 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.2960 H 3.6480 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 Schoepite-dehy(.648) -2.0000 H+ + 1.0000 UO2++ 1.6480 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.2871 6.2063 5.0436 4.0651 + 3.2132 2.6651 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 88oha/lew ] +* delG0f = -1308.100 kj/mol [reported] +* delG0f = -1308.000 kj/mol [calculated] +* delH0f = -1424.600 kj/mol [reported] +* S0PrTr = 118.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Schoepite-dehy(.85) UO3:.85H2O + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 301.340 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.7000 H 3.8500 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 Schoepite-dehy(.85) -2.0000 H+ + 1.0000 UO2++ 1.8500 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.0358 5.0970 4.1056 3.2931 + 2.6158 2.2153 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 88oha/lew ] +* delG0f = -1362.300 kj/mol [reported] +* delG0f = -1362.243 kj/mol [calculated] +* delH0f = -1491.400 kj/mol [reported] +* S0PrTr = 123.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Schoepite-dehy(.9) UO3:.9H2O + sp.type = solid idealized +* EQ3/6 = com, alt, pit, nea + revised = 16-aug-1990 +* mol.wt. = 302.241 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.8000 H 3.9000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 Schoepite-dehy(.9) -2.0000 H+ + 1.0000 UO2++ 1.9000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.9178 5.0167 3.9942 3.0677 + 2.1775 1.5199 1.0551 0.7676 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1374.600 kj/mol [reported] +* delG0f = -1374.560 kj/mol [calculated] +* delH0f = -1506.300 kj/mol [reported] +* S0PrTr = 126.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.14000000E+03 ++-------------------------------------------------------------------- +Schoepite-dehy(1.0) UO3:H2O + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 27-may-1988 +* mol.wt. = 304.042 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 H 4.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 Schoepite-dehy(1.0) -2.0000 H+ + 1.0000 UO2++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.0616 5.1031 4.0953 3.2749 + 2.5982 2.2055 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 88oha/lew ] +* delG0f = -1397.900 kj/mol [reported] +* delG0f = -1397.785 kj/mol [calculated] +* delH0f = -1533.200 kj/mol [reported] +* S0PrTr = 137.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Scolecite CaAl2Si3O10:3H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 26-jan-1990 +* mol.wt. = 392.337 g/mol + V0PrTr = 172.290 cm**3/mol [source: 90db2 ] +**** + 5 element(s): + 2.0000 Al 1.0000 Ca 6.0000 H + 13.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Scolecite -8.0000 H+ + 1.0000 Ca++ 2.0000 Al+++ + 3.0000 SiO2(aq) 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.8397 15.8767 11.8567 7.9276 + 3.9066 0.5701 -2.3750 -5.1686 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 83joh/flo ] +* delG0f = -5597.900 kj/mol [reported] +* delG0f = -5597.900 kj/mol [calculated] +* delH0f = -6049.000 kj/mol [reported] +* S0PrTr = 367.420 j/(mol*K) [reported] +* Cp coefficients [source: 83joh/flo units: jou] +* T**0 = 0.13518760E+03 +* T**1 = 0.83053000E+00 +* Tlimit = 196.85C ++-------------------------------------------------------------------- +Selenium Se + sp.type = solid refstate +* EQ3/6 = com, nea + revised = 21-may-1990 +* mol.wt. = 78.960 g/mol + V0PrTr = 16.420 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Se +**** + 5 species in aqueous dissociation reaction: + -1.0000 Selenium -1.0000 H2O + -1.0000 O2(g) 1.0000 SeO3-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 26.7332 23.2453 19.0115 14.9182 + 10.6095 6.9141 3.5868 0.3855 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Selenium +* ref-state data [source: 92gre/fug ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 42.270 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.45189000E+03 +* T**1 = 0.67669000E+00 +* T**-.5 = 0.58695000E+04 +* T**-2 = -0.23024000E+07 +* T**2 = -0.43675000E-03 +* Tlimit = 220.85C +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.11612000E-01 +* T**-.5 = 0.34519000E+03 +* T**-2 = -0.26879000E+06 +* T**2 = -0.29520000E-05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Se2O5 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 237.917 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 O 2.0000 Se +**** + 5 species in aqueous dissociation reaction: + -1.0000 Se2O5 -2.0000 H2O + 1.0000 SeO3-- 1.0000 SeO4-- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.3243 9.5047 7.0363 4.4146 + 1.3998 -1.4410 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -67.558 kcal/mol [calculated] +* delH0f = -98.800 kcal/mol [reported] +* S0PrTr = 38.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SeCl4 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 220.771 g/mol + V0PrTr = 82.070 cm**3/mol [source: 73don ] +**** + 2 element(s): + 4.0000 Cl 1.0000 Se +**** + 5 species in aqueous dissociation reaction: + -1.0000 SeCl4 -3.0000 H2O + 1.0000 SeO3-- 4.0000 Cl- + 6.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.2873 14.4361 11.6841 8.5299 + 4.6265 0.6969 -3.4370 -8.1786 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -24.159 kcal/mol [calculated] +* delH0f = -45.100 kcal/mol [reported] +* S0PrTr = 46.500 cal/(mol*K) [reported] +* Cp coefficients [source: 74mil units: cal] +* T**0 = 0.32000000E+02 ++-------------------------------------------------------------------- +SeO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 126.958 g/mol + V0PrTr = 35.270 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 3.0000 O 1.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 SeO3 -1.0000 H2O + 1.0000 SeO4-- 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.4028 19.2015 16.4515 13.7127 + 10.7318 8.0755 5.5865 3.0673 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -22.617 kcal/mol [calculated] +* delH0f = -40.700 kcal/mol [reported] +* S0PrTr = 23.000 cal/(mol*K) [reported] +* Cp coefficients [source: 74mil units: cal] +* T**0 = 0.34900000E+01 +* T**1 = 0.49000000E-01 +* Tlimit = 120.85C ++-------------------------------------------------------------------- +Sellaite MgF2 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 06-jul-1993 +* mol.wt. = 62.302 g/mol + V0PrTr = 19.610 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 2.0000 F 1.0000 Mg +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sellaite 1.0000 Mg++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.2597 -9.3843 -9.7002 -10.1496 + -10.8089 -11.5958 -12.5739 -13.8856 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = -1071.051 kj/mol [reported] +* delG0f = -1071.051 kj/mol [calculated] +* delH0f = -1124.200 kj/mol [reported] +* S0PrTr = 57.200 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.72887000E+02 +* T**1 = 0.91200000E-02 +* T**-2 = -0.12460000E+07 +* Tlimit = 1262.85C ++-------------------------------------------------------------------- +Sepiolite Mg4Si6O15(OH)2:6H2O + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 30-sep-1994 +* mol.wt. = 647.830 g/mol + V0PrTr = 285.600 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 14.0000 H 4.0000 Mg 23.0000 O + 6.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sepiolite -8.0000 H+ + 4.0000 Mg++ 6.0000 SiO2(aq) + 11.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 32.3876 30.4439 27.1710 23.8968 + 20.7229 18.3323 16.4142 14.6659 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -2211.192 kcal/mol [reported] +* delH0f = -2418.000 kcal/mol [reported] +* S0PrTr = 146.600 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.15792000E+03 +* T**1 = 0.10430000E+00 +* T**-2 = -0.18680000E+07 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +Shcherbinaite V2O5 + sp.type = solid +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 181.880 g/mol + V0PrTr = 53.940 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 5.0000 O 2.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 Shcherbinaite -2.0000 H+ + 1.0000 H2O 2.0000 VO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.8467 -1.4520 -2.0455 -2.4963 + -2.8544 -3.0831 -3.2482 -3.3976 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1419.500 kj/mol [reported] +* delG0f = -1419.500 kj/mol [calculated] +* delH0f = -1550.600 kj/mol [reported] +* S0PrTr = 131.000 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.13449000E+03 +* T**1 = 0.49532000E-01 +* Tlimit = 669.85C ++-------------------------------------------------------------------- +Silicon Si + sp.type = solid refstate +* EQ3/6 = com, alt, nea + revised = 17-may-1990 +* mol.wt. = 28.085 g/mol + V0PrTr = 12.056 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Si +**** + 3 species in aqueous dissociation reaction: + -1.0000 Silicon -1.0000 O2(g) + 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 159.9698 146.0076 129.7708 114.8575 + 100.1502 88.5499 79.1719 71.4276 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Silicon +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 18.810 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.31778000E+02 +* T**1 = 0.53878000E-03 +* T**-.5 = -0.17864000E+03 +* T**-2 = -0.14654000E+06 +* Tlimit = 1411.85C ++-------------------------------------------------------------------- +SiO2(am) + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 06-mar-1990 +* mol.wt. = 60.084 g/mol + V0PrTr = 29.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 O 1.0000 Si +**** + 2 species in aqueous dissociation reaction: + -1.0000 SiO2(am) 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.1240 -2.7136 -2.4067 -2.1843 + -1.9796 -1.8190 -1.6928 -1.6042 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -202.892 kcal/mol [reported] +* delH0f = -214.568 kcal/mol [reported] +* S0PrTr = 14.340 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.59300000E+01 +* T**1 = 0.47200000E-01 +* T**-2 = -0.22780000E+07 +* Tlimit = 348.85C ++-------------------------------------------------------------------- +Siderite FeCO3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 06-jul-1994 +* mol.wt. = 115.856 g/mol + V0PrTr = 29.378 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 C 1.0000 Fe 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Siderite -1.0000 H+ + 1.0000 Fe++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2914 -0.1920 -0.8309 -1.4967 + -2.2685 -3.0240 -3.8241 -4.7626 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 85hel ] +* delG0f = -162.414 kcal/mol [reported] +* delH0f = -179.173 kcal/mol [reported] +* S0PrTr = 25.100 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11630000E+02 +* T**1 = 0.26800000E-01 +* T**-2 = 0.00000000E+00 +* Tlimit = 611.85C ++-------------------------------------------------------------------- +Sillimanite Al2SiO5 + sp.type = solid polymorph +* EQ3/6 = com, alt, sup + revised = 27-jan-1988 +* mol.wt. = 162.046 g/mol + V0PrTr = 49.900 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 2.0000 Al 5.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sillimanite -6.0000 H+ + 1.0000 SiO2(aq) 2.0000 Al+++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.9934 16.3080 11.8071 7.5521 + 3.2231 -0.3649 -3.4968 -6.3749 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -580.091 kcal/mol [reported] +* delH0f = -615.099 kcal/mol [reported] +* S0PrTr = 23.130 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.40023988E+02 +* T**1 = 0.73905107E-02 +* T**-2 = -0.11674053E+07 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +Sklodowskite Mg(H3O)2(UO2)2(SiO4)2:4H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 24-jun-1985 +* mol.wt. = 858.634 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 14.0000 H 1.0000 Mg 18.0000 O + 2.0000 Si 2.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 Sklodowskite -6.0000 H+ + 1.0000 Mg++ 2.0000 SiO2(aq) + 2.0000 UO2++ 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 13.7915 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82hem ] +* delG0f = -6319.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Samarium Sm + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 150.360 g/mol + V0PrTr = 19.980 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Sm +**** + 5 species in aqueous dissociation reaction: + -1.0000 Samarium -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Sm++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 144.3824 131.7123 117.1874 103.9537 + 90.9538 80.7040 72.3896 65.4701 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Samarium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 69.500 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.40750000E+03 +* T**1 = -0.23954000E+00 +* T**-.5 = -0.65623000E+04 +* T**-2 = 0.59178000E+07 +* T**2 = 0.79000000E-04 +* Tlimit = 916.85C ++-------------------------------------------------------------------- +Sm(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 201.382 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sm(OH)3 -3.0000 H+ + 1.0000 Sm+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 16.4852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Sm(OH)3 1.0000 Sm+++ +* 3.0000 OH- +* ref-state data: +* logK = -25.500 [source: 95spa/bru] +* delG0f = -306.673 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sm(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 201.382 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sm(OH)3(am) -3.0000 H+ + 1.0000 Sm+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 18.5852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Sm(OH)3(am) 1.0000 Sm+++ +* 3.0000 OH- +* ref-state data: +* logK = -23.400 [source: 95spa/bru] +* delG0f = -303.808 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sm2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 480.748 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 9.0000 O 2.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sm2(CO3)3 -3.0000 H+ + 2.0000 Sm+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.5136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Sm2(CO3)3 2.0000 Sm+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -34.500 [source: 95spa/bru] +* delG0f = -743.839 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sm2(SO4)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 588.911 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 12.0000 O 3.0000 S 2.0000 Sm +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sm2(SO4)3 2.0000 Sm+++ + 3.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Sm2(SO4)3 2.0000 Sm+++ +* 3.0000 SO4-- +* ref-state data: +* logK = -9.800 [source: 95spa/bru] +* delG0f = -865.360 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sm2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 348.718 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 2.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sm2O3 -6.0000 H+ + 2.0000 Sm+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 42.9000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Sm2O3 -6.0000 H+ +* 2.0000 Sm+++ 3.0000 H2O +* ref-state data: +* logK = 42.900 [source: 95spa/bru] +* delG0f = -429.737 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SmF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 216.363 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 H 0.5000 O + 1.0000 Sm +**** + 4 species in aqueous dissociation reaction: + -1.0000 SmF3:.5H2O 0.5000 H2O + 1.0000 Sm+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -17.5000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 SmF3:.5H2O 0.5000 H2O +* 1.0000 Sm+++ 3.0000 F- +* ref-state data: +* logK = -17.500 [source: 95spa/bru] +* delG0f = -413.338 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SmPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 15-aug-1996 +* mol.wt. = 425.484 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 20.0000 H 14.0000 O 1.0000 P + 1.0000 Sm +**** + 5 species in aqueous dissociation reaction: + -1.0000 SmPO4:10H2O -1.0000 H+ + 1.0000 HPO4-- 1.0000 Sm+++ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.1782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 SmPO4:10H2O 1.0000 PO4--- +* 1.0000 Sm+++ 10.0000 H2O +* ref-state data: +* logK = -24.500 [source: 95spa/bru] +* delG0f = -1002.901 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Smectite-high-Fe-Mg Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-may-1990 +* mol.wt. = 404.199 g/mol + V0PrTr = 139.070 cm**3/mol [source: 78wol ] +**** + 9 element(s): + 1.2500 Al 0.0250 Ca 0.7000 Fe + 2.0000 H 0.2000 K 1.1500 Mg + 0.1000 Na 12.0000 O 3.5000 Si +**** + 11 species in aqueous dissociation reaction: + -1.0000 Smectite-high-Fe-Mg -8.0000 H+ + 0.0250 Ca++ 0.1000 Na+ + 0.2000 Fe+++ 0.2000 K+ + 0.5000 Fe++ 1.1500 Mg++ + 1.2500 Al+++ 3.5000 SiO2(aq) + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.2414 17.4200 13.4522 9.5336 + 5.5324 2.2500 -0.6029 -3.2762 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1262.121 kcal/mol [reported] +* delG0f = -1262.121 kcal/mol [calculated] +* delH0f = -1351.343 kcal/mol [reported] +* S0PrTr = 68.300 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.86686000E+02 +* T**1 = 0.40090000E-01 +* T**-2 = -0.15490000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Smectite-low-Fe-Mg Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-may-1990 +* mol.wt. = 392.132 g/mol + V0PrTr = 139.390 cm**3/mol [source: 78wol ] +**** + 9 element(s): + 1.2500 Al 0.0200 Ca 0.4500 Fe + 2.0000 H 0.2000 K 0.9000 Mg + 0.1500 Na 12.0000 O 3.7500 Si +**** + 11 species in aqueous dissociation reaction: + -1.0000 Smectite-low-Fe-Mg -7.0000 H+ + 0.0200 Ca++ 0.1500 Na+ + 0.1600 Fe+++ 0.2000 K+ + 0.2900 Fe++ 0.9000 Mg++ + 1.2500 Al+++ 3.7500 SiO2(aq) + 4.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.9553 11.0405 8.0657 5.0307 + 1.8942 -0.6946 -2.9611 -5.1130 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78wol ] +* delG0f = -1262.863 kcal/mol [reported] +* delG0f = -1262.863 kcal/mol [calculated] +* delH0f = -13522.066 kcal/mol [reported] +* S0PrTr = 66.470 cal/(mol*K) [reported] +* Cp coefficients [source: 78wol units: cal] +* T**0 = 0.84328000E+02 +* T**1 = 0.41010000E-01 +* T**-2 = -0.15630000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Smithsonite ZnCO3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 125.399 g/mol + V0PrTr = 28.275 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Smithsonite -1.0000 H+ + 1.0000 HCO3- 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.9188 0.4633 -0.1387 -0.7669 + -1.4982 -2.2197 -2.9912 -3.9058 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -174.850 kcal/mol [reported] +* delH0f = -194.260 kcal/mol [reported] +* S0PrTr = 19.700 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.93000000E+01 +* T**1 = 0.33000000E-01 +* T**-2 = 0.00000000E+00 +* Tlimit = 506.85C ++-------------------------------------------------------------------- +Tin Sn + sp.type = solid refstate +* EQ3/6 = com, alt, sup + revised = 06-jul-1994 +* mol.wt. = 118.710 g/mol + V0PrTr = 16.289 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Sn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tin -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 51.1295 46.4123 40.9878 36.0353 + 31.1558 27.2859 24.0881 21.3378 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Tin +* ref-state data [source: 85jac/hel ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 12.240 cal/(mol*K) [reported] +* Cp coefficients [source: 85jac/hel ] +* T**0 = 0.44200000E+01 +* T**1 = 0.63000000E-02 +* T**-2 = 0.00000000E+00 +* Tlimit = 231.91C +* delH0tr = 1.680 kcal/mol +* T**0 = 0.73000000E+01 +* T**1 = 0.00000000E+00 +* T**-2 = 0.00000000E+00 +* Tlimit = 2726.85C ++-------------------------------------------------------------------- +Sn(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 31-jul-1984 +* mol.wt. = 152.725 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Sn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sn(OH)2 -2.0000 H+ + 1.0000 Sn++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.1752 1.8400 1.5115 1.2863 + 1.1690 1.1709 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -491.600 kj/mol [reported] +* delG0f = -491.600 kj/mol [calculated] +* delH0f = -561.100 kj/mol [reported] +* S0PrTr = 155.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Sn(SO4)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 31-jul-1984 +* mol.wt. = 310.837 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sn(SO4)2 1.0000 Sn++++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.4569 16.0365 12.9022 9.6403 + 5.9188 2.4570 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = -333.382 kcal/mol [calculated] +* delH0f = -389.400 kcal/mol [reported] +* S0PrTr = 35.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Sn3S4 + sp.type = solid +* EQ3/6 = com, alt + revised = 31-jul-1984 +* mol.wt. = 484.394 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 S 3.0000 Sn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sn3S4 -4.0000 H+ + 1.0000 Sn++++ 2.0000 Sn++ + 4.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -67.2065 -61.9790 -56.2971 -51.4786 + -47.2373 -44.4431 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = -85.775 kcal/mol [calculated] +* delH0f = -88.500 kcal/mol [reported] +* S0PrTr = 58.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SnBr2 + sp.type = solid +* EQ3/6 = com, alt + revised = 31-jul-1984 +* mol.wt. = 278.518 g/mol + V0PrTr = 54.430 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 Br 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnBr2 1.0000 Sn++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6413 -1.4369 -1.3689 -1.4600 + -1.7481 -2.2116 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = -58.330 kcal/mol [calculated] +* delH0f = -62.150 kcal/mol [reported] +* S0PrTr = 35.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SnBr4 + sp.type = solid +* EQ3/6 = com, alt + revised = 31-jul-1984 +* mol.wt. = 438.326 g/mol + V0PrTr = 117.320 cm**3/mol [source: 73don ] +**** + 2 element(s): + 4.0000 Br 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnBr4 1.0000 Sn++++ + 4.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.2528 11.1272 9.4941 7.5979 + 5.1889 2.7242 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -350.200 kj/mol [reported] +* delG0f = -350.200 kj/mol [calculated] +* delH0f = -377.400 kj/mol [reported] +* S0PrTr = 264.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +SnCl2 + sp.type = solid +* EQ3/6 = com, alt + revised = 31-jul-1984 +* mol.wt. = 189.615 g/mol + V0PrTr = 48.000 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 Cl 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnCl2 1.0000 Sn++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4456 0.3225 0.0190 -0.4131 + -1.0431 -1.7848 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = -68.948 kcal/mol [calculated] +* delH0f = -79.100 kcal/mol [reported] +* S0PrTr = 31.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SnSO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 31-jul-1984 +* mol.wt. = 214.774 g/mol + V0PrTr = 50.730 cm**3/mol [source: 73don ] +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnSO4 1.0000 SO4-- + 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -25.5484 -23.9293 -22.2440 -20.8557 + -19.6811 -18.9871 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = -217.205 kcal/mol [calculated] +* delH0f = -242.500 kcal/mol [reported] +* S0PrTr = 33.120 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SnSe + sp.type = solid +* EQ3/6 = com, alt + revised = 31-jul-1984 +* mol.wt. = 197.670 g/mol + V0PrTr = 31.990 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 Se 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnSe 1.0000 Se-- + 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -35.2761 -32.9506 -30.3141 -27.9146 + -25.5582 -23.7283 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = -20.683 kcal/mol [calculated] +* delH0f = -21.200 kcal/mol [reported] +* S0PrTr = 20.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SnSe2 + sp.type = solid +* EQ3/6 = com, alt + revised = 31-jul-1984 +* mol.wt. = 276.630 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Se 1.0000 Sn +**** + 3 species in aqueous dissociation reaction: + -1.0000 SnSe2 1.0000 Sn++++ + 2.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -71.2154 -66.6570 -61.4973 -56.9002 + -52.5125 -49.1683 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79kub/alc ] +* delG0f = N/A +* delG0f = -28.536 kcal/mol [calculated] +* delH0f = -29.800 kcal/mol [reported] +* S0PrTr = 28.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Soddyite (UO2)2SiO4:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 15-oct-1996 +* mol.wt. = 668.169 g/mol + V0PrTr = 131.270 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 4.0000 H 10.0000 O 1.0000 Si + 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Soddyite -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 UO2++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.3920 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82hem ] +* delG0f = -3685.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Sphaerocobaltite CoCO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 118.942 g/mol + V0PrTr = 28.800 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 C 1.0000 Co 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sphaerocobaltite -1.0000 H+ + 1.0000 Co++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2226 -0.2331 -0.8406 -1.4793 + -2.2266 -2.9642 -3.7501 -4.6757 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 84sve ] +* delG0f = -153.600 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 22.200 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.22000000E+02 +* T**1 = 0.93000000E-02 +* T**-2 = -0.43000000E+06 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +Sphalerite ZnS + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 05-jul-1989 +* mol.wt. = 97.456 g/mol + V0PrTr = 23.830 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 S 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sphalerite -1.0000 H+ + 1.0000 HS- 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.0486 -11.4400 -10.8334 -10.3673 + -10.0292 -9.9120 -10.0092 -10.3729 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -47.947 kcal/mol [reported] +* delH0f = -49.000 kcal/mol [reported] +* S0PrTr = 14.019 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11770000E+02 +* T**1 = 0.12600000E-02 +* T**-2 = -0.11600000E+06 +* Tlimit = 1026.85C ++-------------------------------------------------------------------- +Spinel Al2MgO4 + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 08-aug-1984 +* mol.wt. = 142.266 g/mol + V0PrTr = 39.710 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 2.0000 Al 1.0000 Mg 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Spinel -8.0000 H+ + 1.0000 Mg++ 2.0000 Al+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 43.9779 37.6295 30.2780 23.5230 + 16.7755 11.2729 6.5521 2.2996 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -517.006 kcal/mol [reported] +* delH0f = -546.847 kcal/mol [reported] +* S0PrTr = 19.270 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.36772808E+02 +* T**1 = 0.64154560E-02 +* T**-2 = -0.97087920E+06 +* Tlimit = 1726.85C ++-------------------------------------------------------------------- +Spinel-Co Co3O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 240.797 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Co 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Spinel-Co -8.0000 H+ + 1.0000 Co++ 2.0000 Co+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.5046 -6.4852 -8.8308 -11.0201 + -13.2517 -15.1490 -16.8800 -18.5659 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -774.000 kj/mol [reported] +* delG0f = -772.359 kj/mol [calculated] +* delH0f = -891.000 kj/mol [reported] +* S0PrTr = 102.500 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.48355000E+03 +* T**1 = 0.34236000E+00 +* T**-.5 = 0.11845000E+05 +* T**-2 = -0.16129000E+08 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Spodumene LiAlSi2O6 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 186.090 g/mol + V0PrTr = 58.370 cm**3/mol [source: 79rob/hem] +**** + 4 element(s): + 1.0000 Al 1.0000 Li 6.0000 O + 2.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Spodumene -4.0000 H+ + 1.0000 Al+++ 1.0000 Li+ + 2.0000 H2O 2.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.2165 6.9972 5.1977 3.3955 + 1.5495 0.0341 -1.2874 -2.5360 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -2881.460 kj/mol [reported] +* delG0f = -2881.460 kj/mol [calculated] +* delH0f = -3054.700 kj/mol [reported] +* S0PrTr = 129.290 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.42117000E+03 +* T**1 = -0.24005000E-01 +* T**-.5 = -0.47761000E+04 +* T**-2 = 0.19100000E+07 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +Strontium Sr + sp.type = solid refstate +* EQ3/6 = com, nea + revised = 17-may-1990 +* mol.wt. = 87.620 g/mol + V0PrTr = 33.921 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Sr +**** + 5 species in aqueous dissociation reaction: + -1.0000 Strontium -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 153.7389 140.3325 124.9320 110.8729 + 97.0372 86.1124 77.2437 69.8639 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Strontium +* ref-state data [source: 92gre/fug ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 55.700 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.63451000E+02 +* T**1 = -0.34824000E-01 +* T**-.5 = -0.56480000E+03 +* T**-2 = 0.31230000E+06 +* T**2 = 0.32359000E-04 +* Tlimit = 554.85C ++-------------------------------------------------------------------- +Sr(NO3)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1993 +* mol.wt. = 211.630 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 N 6.0000 O 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sr(NO3)2 1.0000 Sr++ + 2.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.8835 1.1493 1.3566 1.4729 + 1.5111 1.4402 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79rob/hem ] +* delG0f = -779.086 kj/mol [reported] +* delG0f = -779.086 kj/mol [calculated] +* delH0f = -978.220 kj/mol [reported] +* S0PrTr = 194.560 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(NO3)2:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-jun-1983 +* mol.wt. = 283.691 g/mol + V0PrTr = 128.950 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 8.0000 H 2.0000 N 10.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(NO3)2:4H2O 1.0000 Sr++ + 2.0000 NO3- 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.0505 0.6976 1.6233 2.5854 + 3.6602 4.5745 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1730.390 kj/mol [reported] +* delG0f = -1730.390 kj/mol [calculated] +* delH0f = -2154.800 kj/mol [reported] +* S0PrTr = 369.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr(OH)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-jun-1983 +* mol.wt. = 121.635 g/mol + V0PrTr = 33.550 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr(OH)2 -2.0000 H+ + 1.0000 Sr++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 30.0065 27.5229 24.7298 22.2571 + 19.9113 18.1259 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85cha/dav ] +* delG0f = -881.098 kj/mol [reported] +* delG0f = -881.098 kj/mol [calculated] +* delH0f = -968.889 kj/mol [reported] +* S0PrTr = 97.069 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Sr2SiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 267.323 g/mol + V0PrTr = 59.140 cm**3/mol [source: 73don ] +**** + 3 element(s): + 4.0000 O 1.0000 Si 2.0000 Sr +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sr2SiO4 -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 H2O + 2.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 46.6143 42.8076 38.2235 33.9566 + 29.7217 26.3458 23.5474 21.1081 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -2191.100 kj/mol [reported] +* delG0f = -2191.100 kj/mol [calculated] +* delH0f = -2304.500 kj/mol [reported] +* S0PrTr = 153.100 j/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.36900000E+02 +* T**1 = 0.75000000E-02 +* T**-2 = -0.70000000E+06 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +Sr3(AsO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-apr-1990 +* mol.wt. = 540.698 g/mol + V0PrTr = 108.510 cm**3/mol [source: 73don ] +**** + 3 element(s): + 2.0000 As 8.0000 O 3.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Sr3(AsO4)2 -4.0000 H+ + 2.0000 H2AsO4- 3.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.0236 20.6256 17.7972 15.1673 + 12.4928 10.2223 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -3080.100 kj/mol [reported] +* delG0f = -3080.100 kj/mol [calculated] +* delH0f = -3317.100 kj/mol [reported] +* S0PrTr = 255.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +SrBr2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 247.428 g/mol + V0PrTr = 58.310 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 2.0000 Br 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrBr2 1.0000 Sr++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.2297 13.1128 11.6250 10.0674 + 8.2827 6.5933 4.8914 3.0010 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -697.100 kj/mol [reported] +* delG0f = -697.100 kj/mol [calculated] +* delH0f = -717.600 kj/mol [reported] +* S0PrTr = 135.100 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.12317000E+03 +* T**1 = 0.11349000E+00 +* T**-.5 = 0.37012000E+04 +* T**-2 = -0.44156000E+07 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +SrBr2:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-jun-1983 +* mol.wt. = 355.520 g/mol + V0PrTr = 149.000 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 2.0000 Br 12.0000 H 6.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrBr2:6H2O 1.0000 Sr++ + 2.0000 Br- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2481 3.6678 4.0453 4.3083 + 4.4561 4.4204 4.1667 3.5701 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -2174.100 kj/mol [reported] +* delG0f = -2174.100 kj/mol [calculated] +* delH0f = -2531.300 kj/mol [reported] +* S0PrTr = 406.000 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.34350000E+03 ++-------------------------------------------------------------------- +SrBr2:H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 265.443 g/mol + V0PrTr = 67.540 cm**3/mol [source: 73don ] +**** + 4 element(s): + 2.0000 Br 2.0000 H 1.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrBr2:H2O 1.0000 H2O + 1.0000 Sr++ 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.2881 9.6057 8.6332 7.5663 + 6.2894 5.0236 3.6840 2.1099 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -954.300 kj/mol [reported] +* delG0f = -954.300 kj/mol [calculated] +* delH0f = -1031.400 kj/mol [reported] +* S0PrTr = 180.000 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.12090000E+03 ++-------------------------------------------------------------------- +SrCl2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1993 +* mol.wt. = 158.525 g/mol + V0PrTr = 51.940 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 Cl 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrCl2 1.0000 Sr++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.7380 7.9389 6.8203 5.5984 + 4.1379 2.6951 1.1821 -0.5650 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -781.100 kj/mol [reported] +* delG0f = -781.100 kj/mol [calculated] +* delH0f = -828.900 kj/mol [reported] +* S0PrTr = 114.850 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.15320000E+02 +* T**1 = 0.94000000E-02 +* Tlimit = 728.85C ++-------------------------------------------------------------------- +SrCl2:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 194.556 g/mol + V0PrTr = 72.830 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 2.0000 Cl 4.0000 H 2.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrCl2:2H2O 1.0000 Sr++ + 2.0000 Cl- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.5400 3.3248 2.9131 2.3793 + 1.6475 0.8274 -0.1411 -1.4027 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1281.800 kj/mol [reported] +* delG0f = -1281.800 kj/mol [calculated] +* delH0f = -1438.000 kj/mol [reported] +* S0PrTr = 218.000 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.16020000E+03 ++-------------------------------------------------------------------- +SrCl2:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 03-apr-1990 +* mol.wt. = 266.617 g/mol + V0PrTr = 138.140 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 2.0000 Cl 12.0000 H 6.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrCl2:6H2O 1.0000 Sr++ + 2.0000 Cl- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.1367 1.5038 2.0131 2.6107 + 3.3353 3.9701 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2240.920 kj/mol [reported] +* delG0f = -2240.920 kj/mol [calculated] +* delH0f = -2623.800 kj/mol [reported] +* S0PrTr = 390.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +SrCl2:H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 17-may-1990 +* mol.wt. = 176.541 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 2.0000 H 1.0000 O + 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrCl2:H2O 1.0000 H2O + 1.0000 Sr++ 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.2378 4.7822 4.0752 3.2495 + 2.2245 1.1834 0.0751 -1.2316 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1036.300 kj/mol [reported] +* delG0f = -1036.300 kj/mol [calculated] +* delH0f = -1136.800 kj/mol [reported] +* S0PrTr = 172.000 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.12010000E+03 ++-------------------------------------------------------------------- +SrCrO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1984 +* mol.wt. = 203.614 g/mol + V0PrTr = 52.270 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 1.0000 Cr 4.0000 O 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrCrO4 1.0000 CrO4-- + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.9298 -3.8849 -3.9954 -4.2407 + -4.6679 -5.2297 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = -314.000 kcal/mol [reported] +* delG0f = -314.000 kcal/mol [calculated] +* delH0f = -341.600 kcal/mol [reported] +* S0PrTr = 23.600 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +SrF2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 22-may-1990 +* mol.wt. = 125.617 g/mol + V0PrTr = 29.630 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 F 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrF2 1.0000 Sr++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -8.5400 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 SrF2 1.0000 Sr++ +* 2.0000 F- +* ref-state data: +* logK = -8.540 [source: 76smi/mar] +* delG0f = -281.091 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.15500000E+02 +* T**1 = 0.43000000E-02 +* Tlimit = 1476.85C ++-------------------------------------------------------------------- +SrHPO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-aug-1983 +* mol.wt. = 183.599 g/mol + V0PrTr = 51.810 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 1.0000 H 4.0000 O 1.0000 P + 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrHPO4 1.0000 HPO4-- + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.9943 -6.2416 -6.6841 -7.2306 + -7.9551 -8.7562 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1688.600 kj/mol [reported] +* delG0f = -1688.600 kj/mol [calculated] +* delH0f = -1821.700 kj/mol [reported] +* S0PrTr = 121.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +SrI2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 22-may-1990 +* mol.wt. = 341.429 g/mol + V0PrTr = 75.060 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 I 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrI2 1.0000 Sr++ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.8391 19.2678 17.2649 15.2358 + 12.9825 10.9205 8.9174 6.7836 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 85cha/dav ] +* delG0f = -557.702 kj/mol [reported] +* delG0f = -557.702 kj/mol [calculated] +* delH0f = -561.493 kj/mol [reported] +* S0PrTr = 159.120 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.18600000E+02 +* T**1 = 0.30500000E-02 +* Tlimit = 537.85C ++-------------------------------------------------------------------- +SrO + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1993 +* mol.wt. = 103.619 g/mol + V0PrTr = 20.686 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 1.0000 O 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrO -2.0000 H+ + 1.0000 H2O 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 45.7951 41.8916 37.4018 33.3030 + 29.2655 26.0638 23.4377 21.2066 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -561.900 kj/mol [reported] +* delG0f = -561.900 kj/mol [calculated] +* delH0f = -592.000 kj/mol [reported] +* S0PrTr = 54.400 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.55667000E+02 +* T**1 = 0.54617000E-02 +* T**-.5 = -0.15122000E+03 +* T**-2 = -0.27805000E+06 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +SrS + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 119.686 g/mol + V0PrTr = 32.350 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 1.0000 S 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 SrS -1.0000 H+ + 1.0000 HS- 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.1818 14.7284 12.9568 11.2427 + 9.4296 7.8499 6.3848 4.8978 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -467.800 kj/mol [reported] +* delG0f = -467.800 kj/mol [calculated] +* delH0f = -472.400 kj/mol [reported] +* S0PrTr = 68.200 j/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.12980000E+02 +* T**1 = 0.12600000E-02 +* T**-2 = -0.15500000E+06 +* Tlimit = 2001.85C ++-------------------------------------------------------------------- +SrSeO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 230.578 g/mol + V0PrTr = 54.510 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 4.0000 O 1.0000 Se 1.0000 Sr +**** + 3 species in aqueous dissociation reaction: + -1.0000 SrSeO4 1.0000 SeO4-- + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.4000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 SrSeO4 1.0000 SeO4-- +* 1.0000 Sr++ +* ref-state data: +* logK = -4.400 [source: 76smi/mar] +* delG0f = -246.263 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +SrSiO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 163.704 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 O 1.0000 Si 1.0000 Sr +**** + 5 species in aqueous dissociation reaction: + -1.0000 SrSiO3 -2.0000 H+ + 1.0000 H2O 1.0000 SiO2(aq) + 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.0115 14.8438 13.2967 11.8006 + 10.3155 9.1598 8.2540 7.5312 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1549.700 kj/mol [reported] +* delG0f = -1549.700 kj/mol [calculated] +* delH0f = -1633.900 kj/mol [reported] +* S0PrTr = 96.700 j/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.27900000E+02 +* T**1 = 0.26500000E-02 +* T**-2 = -0.70000000E+06 +* Tlimit = 1026.85C ++-------------------------------------------------------------------- +SrUO4(alpha) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit, nea + revised = 22-mar-1994 +* mol.wt. = 389.647 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 O 1.0000 Sr 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 SrUO4(alpha) -4.0000 H+ + 1.0000 Sr++ 1.0000 UO2++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.5992 19.1650 16.3677 13.8141 + 11.3106 9.3555 7.7979 6.5380 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1881.355 kj/mol [reported] +* delG0f = -1881.355 kj/mol [calculated] +* delH0f = -1989.600 kj/mol [reported] +* S0PrTr = 153.150 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.13060000E+03 ++-------------------------------------------------------------------- +SrZrO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 25-may-1988 +* mol.wt. = 226.842 g/mol + V0PrTr = 41.570 cm**3/mol [source: 73don ] +**** + 3 element(s): + 3.0000 O 1.0000 Sr 1.0000 Zr +**** + 5 species in aqueous dissociation reaction: + -1.0000 SrZrO3 -4.0000 H+ + 1.0000 H2O 1.0000 Sr++ + 1.0000 Zr(OH)2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -142.7899 -131.4664 -118.4401 -106.5195 + -94.7733 -85.5029 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -609.200 kcal/mol [reported] +* delG0f = -609.200 kcal/mol [calculated] +* delH0f = -629.500 kcal/mol [reported] +* S0PrTr = 27.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Starkeyite MgSO4:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 01-feb-1983 +* mol.wt. = 192.430 g/mol + V0PrTr = 95.740 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 8.0000 H 1.0000 Mg 8.0000 O + 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Starkeyite 1.0000 Mg++ + 1.0000 SO4-- 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -0.9999 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 80har/wea ] +* delG0f = -514.550 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Stibnite Sb2S3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-aug-1993 +* mol.wt. = 339.698 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 S 2.0000 Sb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Stibnite -6.0000 H2O + 2.0000 Sb(OH)3(aq) 3.0000 H+ + 3.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -58.4300 -53.1100 -47.7300 -43.4200 + -39.5300 -36.9500 -35.4200 -35.0200 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Stibnite -6.0000 H2O +* 2.0000 Sb(OH)3(aq) 3.0000 H+ +* 3.0000 HS- +* ref-state data: +* logK = -53.110 [source: 89spy/ree] +* delG0f = -31.923 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Stilbite Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 26-jan-1990 +* mol.wt. = 714.605 g/mol + V0PrTr = 333.500 cm**3/mol [source: 90db2 ] +**** + 7 element(s): + 2.1800 Al 1.0190 Ca 14.6600 H + 0.0060 K 0.1360 Na 25.3300 O + 6.8200 Si +**** + 8 species in aqueous dissociation reaction: + -1.0000 Stilbite -8.7200 H+ + 0.0060 K+ 0.1360 Na+ + 1.0190 Ca++ 2.1800 Al+++ + 6.8200 SiO2(aq) 11.6900 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.6845 1.0545 -1.0105 -3.4291 + -6.0215 -8.1887 -10.1266 -12.0525 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 90how/joh ] +* delG0f = -10114.100 kj/mol [reported] +* delG0f = -10114.100 kj/mol [calculated] +* delH0f = -11005.700 kj/mol [reported] +* S0PrTr = 805.540 j/(mol*K) [reported] +* Cp coefficients [source: 89how/joh units: jou] +* T**0 = 0.44296100E+03 +* T**1 = 0.61733800E+00 +* T**2 = 0.36085600E-02 +* T**3 = -0.52472000E-05 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +Stilleite ZnSe + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 144.350 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Se 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Stilleite 1.0000 Se-- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -25.1071 -23.9693 -22.7138 -21.5988 + -20.5157 -19.6834 -19.0100 -18.4597 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78vau/cra ] +* delG0f = -37.000 kcal/mol [reported] +* delG0f = -37.000 kcal/mol [calculated] +* delH0f = -38.000 kcal/mol [reported] +* S0PrTr = 16.800 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.11990000E+02 +* T**1 = 0.13800000E-02 +* Tlimit = 1026.85C ++-------------------------------------------------------------------- +Strengite FePO4:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 17-may-1990 +* mol.wt. = 186.849 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Fe 4.0000 H 6.0000 O + 1.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 Strengite -1.0000 H+ + 1.0000 Fe+++ 1.0000 HPO4-- + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.8449 -11.3429 -12.1450 -13.0947 + -14.2932 -15.5377 -16.8915 -18.4885 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -1645.483 kj/mol [reported] +* delG0f = -1645.483 kj/mol [calculated] +* delH0f = -1870.790 kj/mol [reported] +* S0PrTr = 171.250 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.18054000E+03 ++-------------------------------------------------------------------- +Strontianite SrCO3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-feb-1983 +* mol.wt. = 147.629 g/mol + V0PrTr = 39.010 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 C 3.0000 O 1.0000 Sr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Strontianite -1.0000 H+ + 1.0000 HCO3- 1.0000 Sr++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.2367 -0.3137 -0.4909 -0.7393 + -1.1013 -1.5291 -2.0545 -2.7546 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -275.470 kcal/mol [reported] +* delH0f = -294.600 kcal/mol [reported] +* S0PrTr = 23.200 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.23520000E+02 +* T**1 = 0.63200000E-02 +* T**-2 = -0.50800000E+06 +* Tlimit = 923.85C ++-------------------------------------------------------------------- +Sylvite KCl + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 05-jul-1989 +* mol.wt. = 74.551 g/mol + V0PrTr = 37.524 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Cl 1.0000 K +**** + 3 species in aqueous dissociation reaction: + -1.0000 Sylvite 1.0000 Cl- + 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5252 0.8459 1.1224 1.2845 + 1.3297 1.2382 1.0128 0.6044 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -97.735 kcal/mol [reported] +* delH0f = -104.370 kcal/mol [reported] +* S0PrTr = 19.730 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.98900000E+01 +* T**1 = 0.52000000E-02 +* T**-2 = 0.77000000E+05 +* Tlimit = 769.85C ++-------------------------------------------------------------------- +Syngenite K2Ca(SO4)2:H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 328.417 g/mol + V0PrTr = 124.200 cm**3/mol [source: 73don ] +**** + 5 element(s): + 1.0000 Ca 2.0000 H 2.0000 K + 9.0000 O 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 Syngenite 1.0000 Ca++ + 1.0000 H2O 2.0000 K+ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -7.6001 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -690.056 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tachyhydrite Mg2CaCl6:12H2O + sp.type = solid +* EQ3/6 = com, alt, pit, hmw + revised = 21-may-1990 +* mol.wt. = 517.588 g/mol + V0PrTr = 203.780 cm**3/mol [source: 86jen ] +**** + 5 element(s): + 1.0000 Ca 6.0000 Cl 24.0000 H + 2.0000 Mg 12.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tachyhydrite 1.0000 Ca++ + 2.0000 Mg++ 6.0000 Cl- + 12.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.1439 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -1194.268 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Talc Mg3Si4O10(OH)2 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 379.266 g/mol + V0PrTr = 136.250 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 4 element(s): + 2.0000 H 3.0000 Mg 12.0000 O + 4.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Talc -6.0000 H+ + 3.0000 Mg++ 4.0000 H2O + 4.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.1104 21.1383 18.1118 15.0850 + 12.0522 9.6533 7.6473 5.8048 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1320.188 kcal/mol [reported] +* delH0f = -1410.920 kcal/mol [reported] +* S0PrTr = 62.340 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.82482000E+02 +* T**1 = 0.41614000E-01 +* T**-2 = -0.13342000E+07 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +Tarapacaite K2CrO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1984 +* mol.wt. = 194.190 g/mol + V0PrTr = 69.430 cm**3/mol [source: 86jen ] +**** + 3 element(s): + 1.0000 Cr 2.0000 K 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 Tarapacaite 1.0000 CrO4-- + 2.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.7496 -0.4037 -0.1362 -0.0004 + -0.0051 -0.1820 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = N/A +* delG0f = -309.511 kcal/mol [calculated] +* delH0f = -335.400 kcal/mol [reported] +* S0PrTr = 47.800 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Terbium Tb + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 18-may-1990 +* mol.wt. = 158.925 g/mol + V0PrTr = 19.290 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Tb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Terbium -3.0000 H+ + -0.7500 O2(g) 1.0000 Tb+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 197.2767 179.2433 158.4746 139.4641 + 120.6935 105.8083 93.6614 83.4935 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Terbium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 73.300 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.17894000E+02 +* T**1 = 0.17650000E-01 +* T**-2 = 0.51149000E+06 +* Tlimit = 1286.85C ++-------------------------------------------------------------------- +Tb(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 209.947 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tb(OH)3 -3.0000 H+ + 1.0000 Tb+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.6852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Tb(OH)3 1.0000 Tb+++ +* 3.0000 OH- +* ref-state data: +* logK = -26.300 [source: 95spa/bru] +* delG0f = -308.165 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tb(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 209.947 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tb(OH)3(am) -3.0000 H+ + 1.0000 Tb+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 18.7852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Tb(OH)3(am) 1.0000 Tb+++ +* 3.0000 OH- +* ref-state data: +* logK = -23.200 [source: 95spa/bru] +* delG0f = -303.935 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tb2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 497.878 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 9.0000 O 2.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tb2(CO3)3 -3.0000 H+ + 2.0000 Tb+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.2136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Tb2(CO3)3 2.0000 Tb+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -34.200 [source: 95spa/bru] +* delG0f = -744.230 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tb2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 365.849 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 2.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tb2O3 -6.0000 H+ + 2.0000 Tb+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 47.1000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Tb2O3 -6.0000 H+ +* 2.0000 Tb+++ 3.0000 H2O +* ref-state data: +* logK = 47.100 [source: 95spa/bru] +* delG0f = -424.807 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TbF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 224.928 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 H 0.5000 O + 1.0000 Tb +**** + 4 species in aqueous dissociation reaction: + -1.0000 TbF3:.5H2O 0.5000 H2O + 1.0000 Tb+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 TbF3:.5H2O 0.5000 H2O +* 1.0000 Tb+++ 3.0000 F- +* ref-state data: +* logK = -16.700 [source: 95spa/bru] +* delG0f = -412.647 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TbPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 434.050 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 20.0000 H 14.0000 O 1.0000 P + 1.0000 Tb +**** + 5 species in aqueous dissociation reaction: + -1.0000 TbPO4:10H2O -1.0000 H+ + 1.0000 HPO4-- 1.0000 Tb+++ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.9782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 TbPO4:10H2O 1.0000 PO4--- +* 1.0000 Tb+++ 10.0000 H2O +* ref-state data: +* logK = -24.300 [source: 95spa/bru] +* delG0f = -1003.028 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Technetium Tc + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 29-nov-1993 +* mol.wt. = 98.000 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 Technetium -1.7500 O2(g) + -0.5000 H2O 1.0000 H+ + 1.0000 TcO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 97.6679 88.5090 77.9206 68.1920 + 58.5726 50.9693 44.8538 39.8735 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Technetium +* ref-state data [source: 83rar ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 33.500 j/(mol*K) [reported] +* Cp coefficients [source: 83rar units: jou] +* T**0 = 0.24300000E+02 ++-------------------------------------------------------------------- +Tc(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 132.015 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tc(OH)2 -3.0000 H+ + -0.2500 O2(g) 1.0000 Tc+++ + 2.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 4.5468 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -461.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tc(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 149.022 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Tc +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tc(OH)3 -3.0000 H+ + 1.0000 Tc+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -9.2425 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -658.500 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tc2O7 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 307.996 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 7.0000 O 2.0000 Tc +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tc2O7 -1.0000 H2O + 2.0000 H+ 2.0000 TcO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.5031 13.1077 12.5946 12.1029 + 11.6200 11.2686 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 83rar ] +* delG0f = -935.600 kj/mol [reported] +* delG0f = -935.600 kj/mol [calculated] +* delH0f = -1120.000 kj/mol [reported] +* S0PrTr = 166.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Tc2S7 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 420.462 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 7.0000 S 2.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tc2S7 -8.0000 H2O + 2.0000 TcO4- 7.0000 HS- + 9.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -252.2731 -230.2410 -205.6543 -183.8930 + -163.3177 -147.9760 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 83rar ] +* delG0f = -581.000 kj/mol [reported] +* delG0f = -580.600 kj/mol [calculated] +* delH0f = -615.000 kj/mol [reported] +* S0PrTr = 176.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Tc3O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 357.998 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 O 3.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tc3O4 -9.0000 H+ + -0.2500 O2(g) 3.0000 Tc+++ + 4.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -19.9516 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -863.800 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tc4O7 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 503.996 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 7.0000 O 4.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tc4O7 -10.0000 H+ + 2.0000 Tc+++ 2.0000 TcO++ + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -26.0149 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -1324.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TcO2:2H2O(am) + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 166.029 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Tc +**** + 4 species in aqueous dissociation reaction: + -1.0000 TcO2:2H2O(am) -2.0000 H+ + 1.0000 TcO++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.2319 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -836.300 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TcO3 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 145.998 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 1.0000 Tc +**** + 4 species in aqueous dissociation reaction: + -1.0000 TcO3 -1.0000 H2O + 1.0000 TcO4-- 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -23.1483 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 83rar ] +* delG0f = -461.000 kj/mol [reported] +* delG0f = -459.849 kj/mol [calculated] +* delH0f = -540.000 kj/mol [reported] +* S0PrTr = 72.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TcOH + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 115.007 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 H 1.0000 O 1.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 TcOH -3.0000 H+ + -0.5000 O2(g) 1.0000 Tc+++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 23.4518 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83rar ] +* delG0f = -234.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TcS2 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 162.132 g/mol + V0PrTr = 32.000 cm**3/mol [source: 71wil/jel] +**** + 2 element(s): + 2.0000 S 1.0000 Tc +**** + 4 species in aqueous dissociation reaction: + -1.0000 TcS2 -1.0000 H2O + 1.0000 TcO++ 2.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -65.9742 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 83rar ] +* delG0f = -216.000 kj/mol [reported] +* delG0f = -216.067 kj/mol [calculated] +* delH0f = -224.000 kj/mol [reported] +* S0PrTr = 71.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TcS3 + sp.type = solid +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 194.198 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 S 1.0000 Tc +**** + 5 species in aqueous dissociation reaction: + -1.0000 TcS3 -4.0000 H2O + 1.0000 TcO4-- 3.0000 HS- + 5.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -119.5008 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 83rar ] +* delG0f = -263.000 kj/mol [reported] +* delG0f = -262.386 kj/mol [calculated] +* delH0f = -276.000 kj/mol [reported] +* S0PrTr = 84.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Tenorite CuO + sp.type = solid +* EQ3/6 = com, alt, sup, pit + revised = 08-aug-1984 +* mol.wt. = 79.545 g/mol + V0PrTr = 12.220 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 Cu 1.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tenorite -2.0000 H+ + 1.0000 Cu++ 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.6922 7.6560 6.4784 5.4228 + 4.3971 3.5803 2.8857 2.2488 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -30.568 kcal/mol [reported] +* delH0f = -37.200 kcal/mol [reported] +* S0PrTr = 10.180 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11530000E+02 +* T**1 = 0.18800000E-02 +* T**-2 = -0.17600000E+06 +* Tlimit = 1326.85C ++-------------------------------------------------------------------- +Tephroite Mn2SiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 201.959 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Mn 4.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tephroite -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 H2O + 2.0000 Mn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.5539 23.0781 20.0782 17.3081 + 14.6106 12.5070 10.8060 9.3620 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1632.100 kj/mol [reported] +* delG0f = -1632.100 kj/mol [calculated] +* delH0f = -1730.500 kj/mol [reported] +* S0PrTr = 163.200 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.51252000E+03 +* T**1 = -0.18273000E+00 +* T**-.5 = -0.66404000E+04 +* T**2 = 0.52058000E-04 +* Tlimit = 1346.85C ++-------------------------------------------------------------------- +Thorium Th + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 18-may-1990 +* mol.wt. = 232.038 g/mol + V0PrTr = 19.830 cm**3/mol [source: 89wea/lid] +**** + 1 element(s): + 1.0000 Th +**** + 5 species in aqueous dissociation reaction: + -1.0000 Thorium -4.0000 H+ + -1.0000 O2(g) 1.0000 Th++++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 228.2145 206.7045 182.0485 159.5605 + 137.4461 120.0268 105.9332 94.2895 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Thorium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 51.800 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.23317000E+02 +* T**1 = 0.12793000E-01 +* T**-.5 = 0.54662000E+01 +* T**-2 = -0.92289000E+04 +* Tlimit = 1362.85C ++-------------------------------------------------------------------- +Th(NO3)4:5H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 10-aug-1984 +* mol.wt. = 570.134 g/mol + V0PrTr = 203.620 cm**3/mol [source: 73don ] +**** + 4 element(s): + 10.0000 H 4.0000 N 17.0000 O + 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 Th(NO3)4:5H2O 1.0000 Th++++ + 4.0000 NO3- 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.0855 1.7789 1.4774 1.2954 + 1.2014 1.1420 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2324.880 kj/mol [reported] +* delG0f = -2324.880 kj/mol [calculated] +* delH0f = -3007.790 kj/mol [reported] +* S0PrTr = 543.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Th(OH)4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 04-apr-1989 +* mol.wt. = 300.067 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 H 4.0000 O 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 Th(OH)4 -4.0000 H+ + 1.0000 Th++++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.9697 9.6543 7.1543 5.0291 + 3.1307 1.8295 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74nau/ryz ] +* delG0f = -382.200 kcal/mol [reported] +* delG0f = -382.200 kcal/mol [calculated] +* delH0f = -423.600 kcal/mol [reported] +* S0PrTr = 34.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Th(SO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 10-aug-1984 +* mol.wt. = 424.165 g/mol + V0PrTr = 100.390 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 Th(SO4)2 1.0000 Th++++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -19.6881 -20.3006 -21.3057 -22.5167 + -24.0844 -25.7397 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2310.300 kj/mol [reported] +* delG0f = -2310.300 kj/mol [calculated] +* delH0f = -2542.600 kj/mol [reported] +* S0PrTr = 159.000 j/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] ++-------------------------------------------------------------------- +Th2S3 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 560.274 g/mol + V0PrTr = 71.190 cm**3/mol [source: 73don ] +**** + 2 element(s): + 3.0000 S 2.0000 Th +**** + 6 species in aqueous dissociation reaction: + -1.0000 Th2S3 -5.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 2.0000 Th++++ 3.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 106.3573 93.7798 79.1332 65.5116 + 51.7636 40.5599 31.0310 22.4991 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1077.000 kj/mol [reported] +* delG0f = -1077.000 kj/mol [calculated] +* delH0f = -1084.000 kj/mol [reported] +* S0PrTr = 180.000 j/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.29150000E+02 +* T**1 = 0.36000000E-02 +* T**-2 = -0.90000000E+05 +* Tlimit = 1996.85C ++-------------------------------------------------------------------- +Th2Se3 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 700.956 g/mol + V0PrTr = 84.290 cm**3/mol [source: 73don ] +**** + 2 element(s): + 3.0000 Se 2.0000 Th +**** + 6 species in aqueous dissociation reaction: + -1.0000 Th2Se3 -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 2.0000 Th++++ 3.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 68.8475 57.7163 44.9311 33.2664 + 21.8008 12.7599 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -222.489 kcal/mol [calculated] +* delH0f = -224.000 kcal/mol [reported] +* S0PrTr = 50.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Th7S12 + sp.type = solid +* EQ3/6 = com, alt + revised = 10-aug-1984 +* mol.wt. = 2009.059 g/mol + V0PrTr = 248.020 cm**3/mol [source: 73don ] +**** + 2 element(s): + 12.0000 S 7.0000 Th +**** + 6 species in aqueous dissociation reaction: + -1.0000 Th7S12 -16.0000 H+ + -1.0000 O2(g) 2.0000 H2O + 7.0000 Th++++ 12.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 233.1957 201.1757 163.8003 128.9489 + 93.6119 64.5862 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -4121.000 kj/mol [reported] +* delG0f = -4121.000 kj/mol [calculated] +* delH0f = -4138.000 kj/mol [reported] +* S0PrTr = 695.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ThBr4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 10-aug-1984 +* mol.wt. = 551.654 g/mol + V0PrTr = 97.290 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 4.0000 Br 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThBr4 1.0000 Th++++ + 4.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 38.6144 34.0803 28.5864 23.2712 + 17.6505 12.7902 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -927.200 kj/mol [reported] +* delG0f = -927.200 kj/mol [calculated] +* delH0f = -965.200 kj/mol [reported] +* S0PrTr = 230.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ThCl4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 27-mar-1990 +* mol.wt. = 373.849 g/mol + V0PrTr = 81.450 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 4.0000 Cl 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThCl4 1.0000 Th++++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 27.7623 23.8491 19.0772 14.4179 + 9.4299 5.0511 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 80lan/her ] +* delG0f = -261.600 kcal/mol [reported] +* delG0f = -261.600 kcal/mol [calculated] +* delH0f = -283.600 kcal/mol [reported] +* S0PrTr = 45.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ThF4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 10-aug-1984 +* mol.wt. = 308.032 g/mol + V0PrTr = 48.740 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 4.0000 F 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThF4 1.0000 Th++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -29.9209 -29.9946 -30.3984 -31.1025 + -32.2417 -33.6382 -35.3860 -37.7166 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 80lan/her ] +* delG0f = -478.900 kcal/mol [reported] +* delG0f = -478.900 kcal/mol [calculated] +* delH0f = -501.400 kcal/mol [reported] +* S0PrTr = 33.950 cal/(mol*K) [reported] +* Cp coefficients [source: 79kub/alc units: cal] +* T**0 = 0.26750000E+02 +* T**1 = 0.58500000E-02 +* T**-2 = -0.18100000E+06 +* Tlimit = 1109.85C ++-------------------------------------------------------------------- +ThF4:2.5H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 10-aug-1984 +* mol.wt. = 353.070 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 4.0000 F 5.0000 H 2.5000 O + 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 ThF4:2.5H2O 1.0000 Th++++ + 2.5000 H2O 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -32.2863 -31.8568 -31.5187 -31.3559 + -31.3970 -31.6926 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2607.300 kj/mol [reported] +* delG0f = -2607.300 kj/mol [calculated] +* delH0f = -2848.000 kj/mol [reported] +* S0PrTr = 234.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ThI4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 10-aug-1984 +* mol.wt. = 739.656 g/mol + V0PrTr = 123.300 cm**3/mol [source: 73don ] +**** + 2 element(s): + 4.0000 I 1.0000 Th +**** + 3 species in aqueous dissociation reaction: + -1.0000 ThI4 1.0000 Th++++ + 4.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 50.4270 45.1997 38.9301 32.9097 + 26.5911 21.1775 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -655.200 kj/mol [reported] +* delG0f = -655.200 kj/mol [calculated] +* delH0f = -664.800 kj/mol [reported] +* S0PrTr = 255.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ThS + sp.type = solid +* EQ3/6 = com, alt + revised = 10-aug-1984 +* mol.wt. = 264.104 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 S 1.0000 Th +**** + 6 species in aqueous dissociation reaction: + -1.0000 ThS -3.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 HS- 1.0000 Th++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 105.4178 94.5903 82.1314 70.7127 + 59.4260 50.4817 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -390.800 kj/mol [reported] +* delG0f = -390.800 kj/mol [calculated] +* delH0f = -395.400 kj/mol [reported] +* S0PrTr = 69.790 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ThS2 + sp.type = solid +* EQ3/6 = com, alt + revised = 10-aug-1984 +* mol.wt. = 296.170 g/mol + V0PrTr = 40.570 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 S 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 ThS2 -2.0000 H+ + 1.0000 Th++++ 2.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.5567 10.7872 7.4960 4.3630 + 1.1003 -1.6721 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -620.000 kj/mol [reported] +* delG0f = -620.000 kj/mol [calculated] +* delH0f = -626.000 kj/mol [reported] +* S0PrTr = 96.230 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Thenardite Na2SO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-jul-1990 +* mol.wt. = 142.043 g/mol + V0PrTr = 53.330 cm**3/mol [source: 79rob/hem] +**** + 3 element(s): + 2.0000 Na 4.0000 O 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 Thenardite 1.0000 SO4-- + 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.3503 -0.3091 -0.4382 -0.7048 + -1.1498 -1.7160 -2.4732 -3.5479 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -1269.985 kj/mol [reported] +* delG0f = -1269.985 kj/mol [calculated] +* delH0f = -1387.790 kj/mol [reported] +* S0PrTr = 149.580 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.12728000E+03 +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.12193000E+03 +* T**1 = 0.81413000E-01 +* Tlimit = 881.85C ++-------------------------------------------------------------------- +Thermonatrite Na2CO3:H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 124.004 g/mol + V0PrTr = 54.920 cm**3/mol [source: 73don ] +**** + 4 element(s): + 1.0000 C 2.0000 H 2.0000 Na + 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Thermonatrite -1.0000 H+ + 1.0000 H2O 1.0000 HCO3- + 2.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.3934 10.9623 10.4500 9.9856 + 9.5267 9.1350 8.7404 8.2426 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1285.310 kj/mol [reported] +* delG0f = -1285.310 kj/mol [calculated] +* delH0f = -1431.260 kj/mol [reported] +* S0PrTr = 168.110 j/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva units: jou] +* T**0 = 0.14560000E+03 ++-------------------------------------------------------------------- +Thorianite ThO2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 06-jul-1993 +* mol.wt. = 264.037 g/mol + V0PrTr = 26.373 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 2.0000 O 1.0000 Th +**** + 4 species in aqueous dissociation reaction: + -1.0000 Thorianite -4.0000 H+ + 1.0000 Th++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.7155 1.8624 -0.2231 -2.1050 + -3.9459 -5.3818 -6.5513 -7.5288 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = -1169.238 kj/mol [reported] +* delG0f = -1169.238 kj/mol [calculated] +* delH0f = -1226.400 kj/mol [reported] +* S0PrTr = 65.230 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.71379000E+02 +* T**1 = 0.75563000E-02 +* T**-2 = -0.10529000E+07 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +Titanium Ti + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 21-may-1990 +* mol.wt. = 47.880 g/mol + V0PrTr = 10.631 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Ti +**** + 4 species in aqueous dissociation reaction: + -1.0000 Titanium -2.0000 H2O + -1.0000 O2(g) 1.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 146.3995 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* alternate name = Titanium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 30.720 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.17208000E+02 +* T**1 = 0.11603000E-01 +* T**-.5 = 0.11826000E+03 +* T**-2 = -0.22609000E+06 +* Tlimit = 881.85C ++-------------------------------------------------------------------- +Ti2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 143.758 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 2.0000 Ti +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ti2O3 -4.0000 H2O + -0.5000 O2(g) 2.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 41.5374 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1434.200 kj/mol [reported] +* delG0f = -1434.200 kj/mol [calculated] +* delH0f = -1520.900 kj/mol [reported] +* S0PrTr = 78.780 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ti3O5 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 223.637 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 O 3.0000 Ti +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ti3O5 -6.0000 H2O + -0.5000 O2(g) 3.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 33.2066 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2317.400 kj/mol [reported] +* delG0f = -2317.400 kj/mol [calculated] +* delH0f = -2459.400 kj/mol [reported] +* S0PrTr = 129.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiB2 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 69.502 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 B 1.0000 Ti +**** + 5 species in aqueous dissociation reaction: + -1.0000 TiB2 -5.0000 H2O + -2.5000 O2(g) 1.0000 Ti(OH)4(aq) + 2.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 305.1736 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -319.700 kj/mol [reported] +* delG0f = -319.700 kj/mol [calculated] +* delH0f = -323.800 kj/mol [reported] +* S0PrTr = 28.490 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiBr3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 287.592 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Br 1.0000 Ti +**** + 6 species in aqueous dissociation reaction: + -1.0000 TiBr3 -3.5000 H2O + -0.2500 O2(g) 1.0000 Ti(OH)4(aq) + 3.0000 Br- 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 46.9944 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -523.800 kj/mol [reported] +* delG0f = -523.800 kj/mol [calculated] +* delH0f = -548.500 kj/mol [reported] +* S0PrTr = 176.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiBr4 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 367.496 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Br 1.0000 Ti +**** + 5 species in aqueous dissociation reaction: + -1.0000 TiBr4 -4.0000 H2O + 1.0000 Ti(OH)4(aq) 4.0000 Br- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 32.9379 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -589.500 kj/mol [reported] +* delG0f = -589.500 kj/mol [calculated] +* delH0f = -616.700 kj/mol [reported] +* S0PrTr = 243.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiC + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 59.891 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 C 1.0000 Ti +**** + 6 species in aqueous dissociation reaction: + -1.0000 TiC -3.0000 H2O + -2.0000 O2(g) 1.0000 H+ + 1.0000 HCO3- 1.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 176.0173 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -180.700 kj/mol [reported] +* delG0f = -180.700 kj/mol [calculated] +* delH0f = -184.500 kj/mol [reported] +* S0PrTr = 24.230 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiCl2 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 118.785 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Cl 1.0000 Ti +**** + 6 species in aqueous dissociation reaction: + -1.0000 TiCl2 -3.0000 H2O + -0.5000 O2(g) 1.0000 Ti(OH)4(aq) + 2.0000 Cl- 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 69.4895 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -464.400 kj/mol [reported] +* delG0f = -464.400 kj/mol [calculated] +* delH0f = -513.800 kj/mol [reported] +* S0PrTr = 87.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiCl3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 154.238 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Cl 1.0000 Ti +**** + 6 species in aqueous dissociation reaction: + -1.0000 TiCl3 -3.5000 H2O + -0.2500 O2(g) 1.0000 Ti(OH)4(aq) + 3.0000 Cl- 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 38.5853 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -653.500 kj/mol [reported] +* delG0f = -653.500 kj/mol [calculated] +* delH0f = -720.900 kj/mol [reported] +* S0PrTr = 139.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiF4(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 123.874 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 F 1.0000 Ti +**** + 5 species in aqueous dissociation reaction: + -1.0000 TiF4(am) -4.0000 H2O + 1.0000 Ti(OH)4(aq) 4.0000 F- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.4409 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1559.300 kj/mol [reported] +* delG0f = -1559.300 kj/mol [calculated] +* delH0f = -1649.300 kj/mol [reported] +* S0PrTr = 133.970 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiI4 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 555.498 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 I 1.0000 Ti +**** + 5 species in aqueous dissociation reaction: + -1.0000 TiI4 -4.0000 H2O + 1.0000 Ti(OH)4(aq) 4.0000 H+ + 4.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 34.5968 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -371.500 kj/mol [reported] +* delG0f = -371.500 kj/mol [calculated] +* delH0f = -375.700 kj/mol [reported] +* S0PrTr = 249.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiN + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 61.887 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 N 1.0000 Ti +**** + 5 species in aqueous dissociation reaction: + -1.0000 TiN -3.5000 H2O + -0.2500 O2(g) 1.0000 NH3(aq) + 1.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 34.5098 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -309.600 kj/mol [reported] +* delG0f = -309.600 kj/mol [calculated] +* delH0f = -338.100 kj/mol [reported] +* S0PrTr = 30.250 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiO(alpha) + sp.type = solid +* EQ3/6 = com, alt + revised = 03-oct-1996 +* mol.wt. = 63.879 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 O 1.0000 Ti +**** + 4 species in aqueous dissociation reaction: + -1.0000 TiO(alpha) -2.0000 H2O + -0.5000 O2(g) 1.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 59.6790 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -495.000 kj/mol [reported] +* delG0f = -495.000 kj/mol [calculated] +* delH0f = -519.700 kj/mol [reported] +* S0PrTr = 50.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Tiemannite HgSe + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 279.550 g/mol + V0PrTr = 33.928 cm**3/mol [source: 67rob/bet] +**** + 2 element(s): + 1.0000 Hg 1.0000 Se +**** + 3 species in aqueous dissociation reaction: + -1.0000 Tiemannite 1.0000 Hg++ + 1.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -62.6863 -58.2188 -53.1211 -48.4800 + -43.9273 -40.3737 -37.5411 -35.2831 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78vau/cra ] +* delG0f = -9.150 kcal/mol [reported] +* delG0f = -9.165 kcal/mol [calculated] +* delH0f = -10.400 kcal/mol [reported] +* S0PrTr = 24.100 cal/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.11700000E+02 +* T**1 = 0.37000000E-02 +* Tlimit = 769.85C ++-------------------------------------------------------------------- +Titanite CaTiSiO5 + sp.type = solid +* EQ3/6 = + revised = 08-aug-1984 +* mol.wt. = 196.041 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Ca 5.0000 O 1.0000 Si + 1.0000 Ti +**** + 6 species in aqueous dissociation reaction: + -1.0000 Titanite -2.0000 H+ + -1.0000 H2O 1.0000 Ca++ + 1.0000 SiO2(aq) 1.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 719.5839 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: ] +* delG0f = N/A +* delH0f = N/A +* S0PrTr = N/A +* Cp coefficients [source: 88ber units: jou] +* T**0 = 0.23462000E+03 +* T**-.5 = -0.10403000E+04 +* T**-2 = -0.51183000E+07 +* T**-3 = 0.59146000E+09 +* Tlimit = 1221.85C ++-------------------------------------------------------------------- +Thallium Tl + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 18-may-1990 +* mol.wt. = 204.383 g/mol + V0PrTr = 17.210 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Tl +**** + 5 species in aqueous dissociation reaction: + -1.0000 Thallium -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Tl+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 28.6493 26.4497 23.9162 21.6043 + 19.3342 17.5474 16.1009 14.8981 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Thallium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 64.180 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.30850000E+02 +* T**1 = -0.28925000E-01 +* T**-2 = -0.54964000E+05 +* T**2 = 0.53134000E-04 +* Tlimit = 233.85C ++-------------------------------------------------------------------- +Thulium Tm + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 18-may-1990 +* mol.wt. = 168.934 g/mol + V0PrTr = 18.126 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Tm +**** + 5 species in aqueous dissociation reaction: + -1.0000 Thulium -3.0000 H+ + -0.7500 O2(g) 1.0000 Tm+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 197.6885 179.5365 158.6468 139.5393 + 120.6868 105.7474 93.5642 83.3729 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Thulium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 74.010 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.38778000E+02 +* T**1 = 0.39669000E-02 +* T**-.5 = -0.38099000E+03 +* T**-2 = 0.81192000E+06 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Tm(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 219.956 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tm(OH)3 -3.0000 H+ + 1.0000 Tm+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.9852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Tm(OH)3 1.0000 Tm+++ +* 3.0000 OH- +* ref-state data: +* logK = -27.000 [source: 95spa/bru] +* delG0f = -309.520 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tm(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 219.956 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tm(OH)3(am) -3.0000 H+ + 1.0000 Tm+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.2852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Tm(OH)3(am) 1.0000 Tm+++ +* 3.0000 OH- +* ref-state data: +* logK = -24.700 [source: 95spa/bru] +* delG0f = -306.382 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tm2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 517.896 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 9.0000 O 2.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tm2(CO3)3 -3.0000 H+ + 2.0000 Tm+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.4136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Tm2(CO3)3 2.0000 Tm+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -33.400 [source: 95spa/bru] +* delG0f = -743.939 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tm2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 385.867 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 2.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tm2O3 -6.0000 H+ + 2.0000 Tm+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 44.7000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Tm2O3 -6.0000 H+ +* 2.0000 Tm+++ 3.0000 H2O +* ref-state data: +* logK = 44.700 [source: 95spa/bru] +* delG0f = -428.881 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TmF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 234.937 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 H 0.5000 O + 1.0000 Tm +**** + 4 species in aqueous dissociation reaction: + -1.0000 TmF3:.5H2O 0.5000 H2O + 1.0000 Tm+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.2000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 TmF3:.5H2O 0.5000 H2O +* 1.0000 Tm+++ 3.0000 F- +* ref-state data: +* logK = -16.200 [source: 95spa/bru] +* delG0f = -412.365 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +TmPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 20-aug-1996 +* mol.wt. = 444.058 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 20.0000 H 14.0000 O 1.0000 P + 1.0000 Tm +**** + 5 species in aqueous dissociation reaction: + -1.0000 TmPO4:10H2O -1.0000 H+ + 1.0000 HPO4-- 1.0000 Tm+++ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.8782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 TmPO4:10H2O 1.0000 PO4--- +* 1.0000 Tm+++ 10.0000 H2O +* ref-state data: +* logK = -24.200 [source: 95spa/bru] +* delG0f = -1003.292 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tobermorite-11A Ca5Si6H11O22.5 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 739.977 g/mol + V0PrTr = 286.810 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 5.0000 Ca 11.0000 H 22.5000 O + 6.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tobermorite-11A -10.0000 H+ + 5.0000 Ca++ 6.0000 SiO2(aq) + 10.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 69.6267 65.6121 59.9062 54.3181 + 48.7422 44.3339 40.6665 37.3382 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -2361.450 kcal/mol [reported] +* delG0f = -2361.450 kcal/mol [calculated] +* delH0f = -2556.300 kcal/mol [reported] +* S0PrTr = 146.150 cal/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.11060000E+03 +* T**1 = 0.18910000E+00 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Tobermorite-14A Ca5Si6H21O27.5 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 830.053 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 5.0000 Ca 21.0000 H 27.5000 O + 6.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tobermorite-14A -10.0000 H+ + 5.0000 Ca++ 6.0000 SiO2(aq) + 15.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 67.0303 63.8445 59.2603 54.8934 + 50.7614 47.7169 45.3511 43.2806 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -2647.300 kcal/mol [reported] +* delG0f = -2647.300 kcal/mol [calculated] +* delH0f = -2911.250 kcal/mol [reported] +* S0PrTr = 193.150 cal/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.13220000E+03 +* T**1 = 0.17000000E+00 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Tobermorite-9A Ca5Si6H6O20 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 694.939 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 5.0000 Ca 6.0000 H 20.0000 O + 6.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tobermorite-9A -10.0000 H+ + 5.0000 Ca++ 6.0000 SiO2(aq) + 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 73.7599 69.0798 62.5629 56.1790 + 49.7683 44.6694 40.4407 36.6735 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82sar/bar ] +* delG0f = -2215.000 kcal/mol [reported] +* delG0f = -2215.000 kcal/mol [calculated] +* delH0f = -2375.000 kcal/mol [reported] +* S0PrTr = 122.650 cal/(mol*K) [reported] +* Cp coefficients [source: 73bar/kna units: cal] +* T**0 = 0.14355000E+03 +* T**1 = 0.74700000E-01 +* T**-2 = -0.20820000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Todorokite Mn7O12:3H2O + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 22-mar-1994 +* mol.wt. = 630.605 g/mol + V0PrTr = 163.800 cm**3/mol [source: 73don ] +**** + 3 element(s): + 6.0000 H 7.0000 Mn 15.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Todorokite -16.0000 H+ + 1.0000 MnO4-- 6.0000 Mn+++ + 11.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -45.8241 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 83ker ] +* delG0f = -923.380 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Torbernite Cu(UO2)2(PO4)2 + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 01-aug-1980 +* mol.wt. = 793.544 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Cu 12.0000 O 2.0000 P + 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Torbernite -2.0000 H+ + 1.0000 Cu++ 2.0000 HPO4-- + 2.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -18.8722 -20.3225 -22.2427 -24.2367 + -26.5203 -28.6965 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78lan ] +* delG0f = -988.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 85.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Tremolite Ca2Mg5Si8O22(OH)2 + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 812.366 g/mol + V0PrTr = 272.920 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 2.0000 Ca 2.0000 H 5.0000 Mg + 24.0000 O 8.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Tremolite -14.0000 H+ + 2.0000 Ca++ 5.0000 Mg++ + 8.0000 H2O 8.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 66.9228 61.2367 53.1713 45.2528 + 37.3013 30.9517 25.6087 20.7268 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -2770.245 kcal/mol [reported] +* delH0f = -2944.038 kcal/mol [reported] +* S0PrTr = 131.190 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.18822200E+03 +* T**1 = 0.57294000E-01 +* T**-2 = -0.44822000E+07 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +Trevorite NiFe2O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 21-jul-1984 +* mol.wt. = 234.382 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Fe 1.0000 Ni 4.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Trevorite -8.0000 H+ + 1.0000 Ni++ 2.0000 Fe+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.2221 9.7876 5.8227 2.2235 + -1.3067 -4.1457 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 79rob/hem ] +* delG0f = -972.940 kj/mol [reported] +* delG0f = -972.940 kj/mol [calculated] +* delH0f = -1081.150 kj/mol [reported] +* S0PrTr = 131.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Tridymite SiO2 + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 03-apr-1990 +* mol.wt. = 60.084 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 O 1.0000 Si +**** + 2 species in aqueous dissociation reaction: + -1.0000 Tridymite 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.4254 -3.8278 -3.3175 -2.9063 + -2.4712 -2.0568 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -855.260 kj/mol [reported] +* delG0f = -855.260 kj/mol [calculated] +* delH0f = -909.060 kj/mol [reported] +* S0PrTr = 43.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Troilite FeS + sp.type = solid +* EQ3/6 = com, alt + revised = 03-apr-1990 +* mol.wt. = 87.913 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Fe 1.0000 S +**** + 4 species in aqueous dissociation reaction: + -1.0000 Troilite -1.0000 H+ + 1.0000 Fe++ 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.7429 -3.8184 -4.0059 -4.2759 + -4.4480 -4.7359 -5.8375 -6.6559 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -101.333 kj/mol [reported] +* delG0f = -101.333 kj/mol [calculated] +* delH0f = -100.960 kj/mol [reported] +* S0PrTr = 60.330 j/(mol*K) [reported] +* Cp coefficients [source: 78hel/del units: cal] +* T**0 = 0.51900000E+01 +* T**1 = 0.26400000E-01 +* Tlimit = 137.85C +* delH0tr = 570.000 kj/mol +* delS0tr = 1.387 j/(mol*K) +* Cp coefficients [source: 78hel/del units: cal] +* T**0 = 0.17400000E+02 ++-------------------------------------------------------------------- +Trona-K K2NaH(CO3)2:2H2O + sp.type = solid idealized +* EQ3/6 = com, alt, hmw + revised = 06-jul-1987 +* mol.wt. = 258.243 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 2.0000 C 5.0000 H 2.0000 K + 1.0000 Na 8.0000 O +**** + 6 species in aqueous dissociation reaction: + -1.0000 Trona-K -1.0000 H+ + 1.0000 Na+ 2.0000 H2O + 2.0000 HCO3- 2.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 11.5891 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 84har/mol ] +* delG0f = -575.740 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tsumebite Pb2Cu(PO4)(OH)3:3H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-apr-1992 +* mol.wt. = 677.985 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 5 element(s): + 1.0000 Cu 9.0000 H 10.0000 O + 1.0000 P 2.0000 Pb +**** + 6 species in aqueous dissociation reaction: + -1.0000 Tsumebite -4.0000 H+ + 1.0000 Cu++ 1.0000 HPO4-- + 2.0000 Pb++ 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 2.5318 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Tsumebite -3.0000 H+ +* 1.0000 Cu++ 1.0000 PO4--- +* 2.0000 Pb++ 6.0000 H2O +* ref-state data: +* logK = -9.790 [source: 80bal/nor] +* delG0f = -592.727 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tyuyamunite Ca(UO2)2(VO4)2 + sp.type = solid idealized +* EQ3/6 = com, alt + revised = 01-aug-1980 +* mol.wt. = 810.012 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Ca 12.0000 O 2.0000 U + 2.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tyuyamunite 1.0000 Ca++ + 2.0000 UO2++ 2.0000 VO4--- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -53.3757 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 78lan ] +* delG0f = -1090.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 92.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Uranium U + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 238.029 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Uranium -2.0000 H+ + -1.5000 O2(g) 1.0000 H2O + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 229.3521 208.4325 184.4217 162.5027 + 140.9514 123.9970 110.3475 99.1729 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Uranium +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 50.200 j/(mol*K) [reported] +* Cp coefficients [source: 89cox/wag units: jou] +* T**0 = 0.26919900E+02 +* T**1 = -0.25020300E-02 +* T**-2 = -0.76985600E+05 +* T**2 = 0.26555800E-04 +* Tlimit = 667.85C ++-------------------------------------------------------------------- +U(CO3)2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 11-jun-1990 +* mol.wt. = 358.047 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 C 6.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(CO3)2 -2.0000 H+ + 1.0000 U++++ 2.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.2429 7.5227 4.3554 1.4070 + -1.5683 -4.0004 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1660.800 kj/mol [reported] +* delG0f = -1660.800 kj/mol [calculated] +* delH0f = -1800.400 kj/mol [reported] +* S0PrTr = 209.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U(HPO4)2:4H2O + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 502.049 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 10.0000 H 12.0000 O 2.0000 P + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(HPO4)2:4H2O 1.0000 U++++ + 2.0000 HPO4-- 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -33.2668 -32.8650 -32.7639 -33.0497 + -33.8006 -34.8869 -36.3416 -38.3532 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -3844.453 kj/mol [reported] +* delG0f = -3844.453 kj/mol [calculated] +* delH0f = -4334.819 kj/mol [reported] +* S0PrTr = 372.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.46000000E+03 ++-------------------------------------------------------------------- +U(OH)2SO4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 368.107 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 H 6.0000 O 1.0000 S + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U(OH)2SO4 -2.0000 H+ + 1.0000 SO4-- 1.0000 U++++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -3.0731 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1766.223 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +U(SO3)2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 398.157 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 6.0000 O 2.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 U(SO3)2 1.0000 U++++ + 2.0000 SO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -37.2306 -36.7499 -36.5532 -36.7249 + -37.3196 -38.2401 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1712.826 kj/mol [reported] +* delG0f = -1712.827 kj/mol [calculated] +* delH0f = -1883.000 kj/mol [reported] +* S0PrTr = 159.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U(SO4)2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 430.156 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 8.0000 O 2.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 U(SO4)2 1.0000 U++++ + 2.0000 SO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.0281 -11.5178 -13.5280 -15.6525 + -18.0943 -20.4023 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -2084.521 kj/mol [reported] +* delG0f = -2084.522 kj/mol [calculated] +* delH0f = -2309.600 kj/mol [reported] +* S0PrTr = 180.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U(SO4)2:4H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 29-jun-1993 +* mol.wt. = 502.217 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 8.0000 H 12.0000 O 2.0000 S + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(SO4)2:4H2O 1.0000 U++++ + 2.0000 SO4-- 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.4590 -11.5287 -12.8917 -14.2356 + -15.6877 -17.0187 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -3033.308 kj/mol [reported] +* delG0f = -3033.310 kj/mol [calculated] +* delH0f = -3483.200 kj/mol [reported] +* S0PrTr = 359.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U(SO4)2:8H2O + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 574.278 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 16.0000 H 16.0000 O 2.0000 S + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U(SO4)2:8H2O 1.0000 U++++ + 2.0000 SO4-- 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -11.9990 -12.5558 -13.1648 -13.6306 + -13.9971 -14.2754 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -3987.896 kj/mol [reported] +* delG0f = -3987.897 kj/mol [calculated] +* delH0f = -4662.600 kj/mol [reported] +* S0PrTr = 538.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U2C3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 512.091 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 C 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U2C3 -4.5000 O2(g) + -3.0000 H+ 2.0000 U+++ + 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 488.1055 442.2654 389.4193 340.9014 + 292.8039 254.5220 223.1516 196.6902 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -189.317 kj/mol [reported] +* delG0f = -189.317 kj/mol [calculated] +* delH0f = -183.300 kj/mol [reported] +* S0PrTr = 137.800 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11481600E+03 +* T**1 = 0.31006000E-01 +* T**-2 = -0.14844700E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +U2F9 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 647.043 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 9.0000 F 2.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 U2F9 -2.0000 H2O + 1.0000 U++++ 1.0000 UO2+ + 4.0000 H+ 9.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -45.0657 -45.5022 -46.7586 -48.6507 + -51.4631 -54.7384 -58.6623 -63.7564 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -3812.000 kj/mol [reported] +* delG0f = -3812.000 kj/mol [calculated] +* delH0f = -4015.923 kj/mol [reported] +* S0PrTr = 329.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.23597800E+03 +* T**1 = 0.59914900E-01 +* T**-2 = -0.21756800E+06 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +U2O2Cl5 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 685.320 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 5.0000 Cl 2.0000 O 2.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U2O2Cl5 1.0000 U++++ + 1.0000 UO2+ 5.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.1788 19.2752 14.3651 9.4346 + 4.0186 -0.8443 -5.4619 -10.2539 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -2037.307 kj/mol [reported] +* delG0f = -2037.307 kj/mol [calculated] +* delH0f = -2197.400 kj/mol [reported] +* S0PrTr = 326.300 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.23430400E+03 +* T**1 = 0.35564000E-01 +* T**-2 = -0.22677300E+07 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +U2O3F6 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 638.046 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 6.0000 F 3.0000 O 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U2O3F6 -1.0000 H2O + 2.0000 H+ 2.0000 UO2++ + 6.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.2906 -2.5066 -6.1178 -9.8010 + -13.9318 -17.7699 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -3372.730 kj/mol [reported] +* delG0f = -3372.731 kj/mol [calculated] +* delH0f = -3579.200 kj/mol [reported] +* S0PrTr = 324.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U2S3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 572.256 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 S 2.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U2S3 -3.0000 H+ + 2.0000 U+++ 3.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.8027 6.5279 3.6712 0.7706 + -2.4634 -5.3921 -8.1967 -11.1137 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -879.786 kj/mol [reported] +* delG0f = -879.787 kj/mol [calculated] +* delH0f = -879.000 kj/mol [reported] +* S0PrTr = 199.200 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12944700E+03 +* T**1 = 0.14685600E-01 +* Tlimit = 1726.85C ++-------------------------------------------------------------------- +U2Se3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 22-nov-1996 +* mol.wt. = 712.938 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Se 2.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 U2Se3 -4.5000 O2(g) + 2.0000 U+++ 3.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 263.5415 234.9948 201.6543 170.6267 + 139.3563 113.9271 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -721.194 kj/mol [reported] +* delG0f = -721.194 kj/mol [calculated] +* delH0f = -711.000 kj/mol [reported] +* S0PrTr = 261.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U3As4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 1013.773 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 As 3.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 U3As4 -5.2500 O2(g) + -5.0000 H+ -1.5000 H2O + 3.0000 U+++ 4.0000 H2AsO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 523.2889 472.4640 413.8000 359.8369 + 306.1975 263.3684 228.1251 198.2201 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -725.388 kj/mol [reported] +* delG0f = -725.388 kj/mol [calculated] +* delH0f = -720.000 kj/mol [reported] +* S0PrTr = 309.070 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.18750000E+03 ++-------------------------------------------------------------------- +U3O5F8 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 946.071 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 8.0000 F 5.0000 O 3.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U3O5F8 -1.0000 H2O + 2.0000 H+ 3.0000 UO2++ + 8.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.1588 -2.7436 -7.9063 -13.3084 + -19.5146 -25.3770 -31.2706 -37.8002 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -4890.135 kj/mol [reported] +* delG0f = -4890.136 kj/mol [calculated] +* delH0f = -5192.950 kj/mol [reported] +* S0PrTr = 459.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.30410000E+03 ++-------------------------------------------------------------------- +U3P4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 837.982 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 P 3.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 U3P4 -7.2500 O2(g) + -1.5000 H2O -1.0000 H+ + 3.0000 U+++ 4.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 892.1817 806.5459 707.3688 615.8891 + 524.6870 451.5483 391.0195 339.1978 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -826.435 kj/mol [reported] +* delG0f = -826.435 kj/mol [calculated] +* delH0f = -843.000 kj/mol [reported] +* S0PrTr = 259.400 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.17690000E+03 ++-------------------------------------------------------------------- +U3S5 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 874.417 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 S 3.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U3S5 -5.0000 H+ + 1.0000 U++++ 2.0000 U+++ + 5.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.0383 -0.3680 -4.5595 -8.7178 + -13.2646 -17.3367 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1425.076 kj/mol [reported] +* delG0f = -1425.076 kj/mol [calculated] +* delH0f = -1431.000 kj/mol [reported] +* S0PrTr = 291.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U3Sb4 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-oct-1996 +* mol.wt. = 1201.087 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Sb 3.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 U3Sb4 -9.0000 H+ + -5.2500 O2(g) -1.5000 H2O + 3.0000 U+++ 4.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 559.8187 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 92gre/fug ] +* delG0f = -457.004 kj/mol [reported] +* delG0f = -457.004 kj/mol [calculated] +* delH0f = -451.900 kj/mol [reported] +* S0PrTr = 349.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U3Se4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 22-nov-1996 +* mol.wt. = 1029.927 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Se 3.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 U3Se4 -6.2500 O2(g) + -1.0000 H+ 0.5000 H2O + 3.0000 U+++ 4.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 399.5795 357.1678 307.7331 261.8232 + 215.6580 178.2187 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -988.760 kj/mol [reported] +* delG0f = -988.760 kj/mol [calculated] +* delH0f = -983.000 kj/mol [reported] +* S0PrTr = 339.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U3Se5 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 22-nov-1996 +* mol.wt. = 1108.887 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 Se 3.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 U3Se5 -7.2500 O2(g) + -0.5000 H2O 1.0000 H+ + 3.0000 U+++ 5.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 399.1105 355.5619 304.6068 257.0977 + 209.0977 169.9315 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1130.611 kj/mol [reported] +* delG0f = -1130.611 kj/mol [calculated] +* delH0f = -1130.000 kj/mol [reported] +* S0PrTr = 364.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U4F17 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 1275.088 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 17.0000 F 4.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 U4F17 -2.0000 H2O + 1.0000 UO2+ 3.0000 U++++ + 4.0000 H+ 17.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -104.0860 -104.7657 -106.9422 -110.3431 + -115.5302 -121.6747 -129.1612 -138.9840 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -7464.000 kj/mol [reported] +* delG0f = -7464.000 kj/mol [calculated] +* delH0f = -7849.665 kj/mol [reported] +* S0PrTr = 631.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.45354600E+03 +* T**1 = 0.11849100E+00 +* T**-2 = -0.26777600E+06 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +U5O12Cl + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 1417.590 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cl 12.0000 O 5.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U5O12Cl -4.0000 H+ + 1.0000 Cl- 2.0000 H2O + 5.0000 UO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -18.5604 -18.7797 -18.8338 -18.5560 + -17.8717 -16.9335 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -5517.951 kj/mol [reported] +* delG0f = -5517.952 kj/mol [calculated] +* delH0f = -5854.400 kj/mol [reported] +* S0PrTr = 465.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UAs + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 312.950 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 As 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UAs -2.0000 H+ + -1.5000 O2(g) 1.0000 H2AsO3- + 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 160.1745 144.6578 126.7693 110.3351 + 94.0407 81.0847 70.4989 61.6252 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -237.908 kj/mol [reported] +* delG0f = -237.908 kj/mol [calculated] +* delH0f = -234.300 kj/mol [reported] +* S0PrTr = 97.400 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.57900000E+02 ++-------------------------------------------------------------------- +UAs2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 387.872 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 As 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 UAs2 -2.2500 O2(g) + -1.5000 H2O -1.0000 H+ + 1.0000 U+++ 2.0000 H2AsO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 202.3652 182.5846 159.7064 138.6142 + 117.6060 100.7947 86.9382 75.1542 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -252.790 kj/mol [reported] +* delG0f = -252.790 kj/mol [calculated] +* delH0f = -252.000 kj/mol [reported] +* S0PrTr = 123.050 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.80000000E+02 ++-------------------------------------------------------------------- +UBr2Cl + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 433.290 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Br 1.0000 Cl 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UBr2Cl 1.0000 Cl- + 1.0000 U+++ 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 20.0744 17.7796 14.9288 12.0930 + 9.0109 6.2764 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -714.389 kj/mol [reported] +* delG0f = -714.390 kj/mol [calculated] +* delH0f = -750.600 kj/mol [reported] +* S0PrTr = 192.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UBr2Cl2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 468.742 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Br 2.0000 Cl 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UBr2Cl2 1.0000 U++++ + 2.0000 Br- 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 30.2794 26.2185 21.2750 16.4649 + 11.3603 6.9358 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -850.896 kj/mol [reported] +* delG0f = -850.896 kj/mol [calculated] +* delH0f = -907.900 kj/mol [reported] +* S0PrTr = 234.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UBr3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 477.741 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Br 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UBr3 1.0000 U+++ + 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 22.5977 20.2249 17.2245 14.1856 + 10.8270 7.8071 4.9521 2.0233 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -673.198 kj/mol [reported] +* delG0f = -673.198 kj/mol [calculated] +* delH0f = -698.700 kj/mol [reported] +* S0PrTr = 192.980 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.97971000E+02 +* T**1 = 0.26360000E-01 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +UBr3Cl + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 513.194 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Br 1.0000 Cl 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UBr3Cl 1.0000 Cl- + 1.0000 U++++ 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 33.3377 29.1178 23.9893 19.0113 + 13.7443 9.1958 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -807.114 kj/mol [reported] +* delG0f = -807.114 kj/mol [calculated] +* delH0f = -852.300 kj/mol [reported] +* S0PrTr = 238.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UBr4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 557.645 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Br 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UBr4 1.0000 U++++ + 4.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 35.5565 31.2904 26.0366 20.8637 + 15.3116 10.4562 5.9805 1.5128 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -767.479 kj/mol [reported] +* delG0f = -767.479 kj/mol [calculated] +* delH0f = -802.100 kj/mol [reported] +* S0PrTr = 238.500 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11924400E+03 +* T**1 = 0.29706400E-01 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +UBr5 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 637.549 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 Br 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UBr5 -2.0000 H2O + 1.0000 UO2+ 4.0000 H+ + 5.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 45.4442 41.6312 36.7679 31.8570 + 26.4603 21.6154 17.0433 12.3289 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -769.307 kj/mol [reported] +* delG0f = -769.307 kj/mol [calculated] +* delH0f = -810.400 kj/mol [reported] +* S0PrTr = 292.900 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.15062400E+03 +* T**1 = 0.33472000E-01 +* Tlimit = 126.85C ++-------------------------------------------------------------------- +UBrCl2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 388.838 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Br 2.0000 Cl 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UBrCl2 1.0000 Br- + 1.0000 U+++ 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.5460 14.5048 11.9476 9.3789 + 6.5568 4.0231 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -760.315 kj/mol [reported] +* delG0f = -760.316 kj/mol [calculated] +* delH0f = -812.100 kj/mol [reported] +* S0PrTr = 175.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UBrCl3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 06-jun-1990 +* mol.wt. = 424.291 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Br 3.0000 Cl 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UBrCl3 1.0000 Br- + 1.0000 U++++ 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 27.3667 23.5258 18.8371 14.2590 + 9.3795 5.1285 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -893.500 kj/mol [reported] +* delG0f = -893.500 kj/mol [calculated] +* delH0f = -967.300 kj/mol [reported] +* S0PrTr = 213.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UC + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 03-oct-1996 +* mol.wt. = 250.040 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 C 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 UC -2.0000 H+ + -1.7500 O2(g) 0.5000 H2O + 1.0000 HCO3- 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 209.3499 189.7520 167.1847 146.4892 + 126.0137 109.7704 96.5324 85.4726 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -98.900 kj/mol [reported] +* delG0f = -98.900 kj/mol [calculated] +* delH0f = -97.900 kj/mol [reported] +* S0PrTr = 59.294 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.55571400E+02 +* T**1 = 0.93594300E-02 +* T**-2 = -0.73230800E+06 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +UC1.94(alpha) + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 261.330 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.9400 C 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 UC1.94(alpha) -2.6900 O2(g) + -1.0600 H+ -0.4400 H2O + 1.0000 U+++ 1.9400 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 275.2216 249.3654 219.5329 192.1202 + 164.9275 143.2702 125.5187 110.5410 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -87.400 kj/mol [reported] +* delG0f = -87.400 kj/mol [calculated] +* delH0f = -85.324 kj/mol [reported] +* S0PrTr = 68.300 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.65774800E+02 +* T**1 = 0.20374500E-01 +* T**-2 = -0.98651900E+06 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +UCl2F2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-aug-1990 +* mol.wt. = 346.931 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Cl 2.0000 F 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UCl2F2 1.0000 U++++ + 2.0000 Cl- 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.5571 -3.5085 -6.0808 -8.7836 + -11.8873 -14.8068 -17.7239 -20.9214 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1375.967 kj/mol [reported] +* delG0f = -1375.967 kj/mol [calculated] +* delH0f = -1466.000 kj/mol [reported] +* S0PrTr = 174.100 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11970000E+03 ++-------------------------------------------------------------------- +UCl2I2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 562.743 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Cl 2.0000 I 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UCl2I2 1.0000 U++++ + 2.0000 Cl- 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 34.5210 30.2962 25.1746 20.2034 + 14.9377 10.3838 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -723.356 kj/mol [reported] +* delG0f = -723.356 kj/mol [calculated] +* delH0f = -768.800 kj/mol [reported] +* S0PrTr = 237.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UCl3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 344.387 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Cl 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UCl3 1.0000 U+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.9327 13.0062 10.5308 7.9763 + 5.0956 2.4503 -0.1061 -2.7957 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -796.103 kj/mol [reported] +* delG0f = -796.103 kj/mol [calculated] +* delH0f = -863.700 kj/mol [reported] +* S0PrTr = 158.100 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.87780000E+02 +* T**1 = 0.77800000E-02 +* T**-2 = 0.48530000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UCl3F + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 363.385 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Cl 1.0000 F 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UCl3F 1.0000 F- + 1.0000 U++++ 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.1477 10.3200 6.7370 3.1024 + -0.9285 -4.5853 -8.0999 -11.7889 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1146.573 kj/mol [reported] +* delG0f = -1146.573 kj/mol [calculated] +* delH0f = -1243.000 kj/mol [reported] +* S0PrTr = 162.800 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11880000E+03 ++-------------------------------------------------------------------- +UCl3I + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 471.291 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Cl 1.0000 I 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UCl3I 1.0000 I- + 1.0000 U++++ 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 29.4529 25.5388 20.7712 16.1218 + 11.1709 6.8623 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -829.877 kj/mol [reported] +* delG0f = -829.877 kj/mol [calculated] +* delH0f = -898.300 kj/mol [reported] +* S0PrTr = 213.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UCl4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 379.840 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Cl 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UCl4 1.0000 U++++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.6997 21.9769 17.3601 12.7699 + 7.7836 3.3613 -0.7798 -4.9902 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -929.575 kj/mol [reported] +* delG0f = -929.575 kj/mol [calculated] +* delH0f = -1018.800 kj/mol [reported] +* S0PrTr = 197.100 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.10685900E+03 +* T**1 = 0.48644800E-01 +* T**-2 = -0.89997700E+05 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +UCl5 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 415.292 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 Cl 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UCl5 -2.0000 H2O + 1.0000 UO2+ 4.0000 H+ + 5.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 41.1261 37.3147 32.4697 27.5776 + 22.1914 17.3407 12.7467 7.9931 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -930.115 kj/mol [reported] +* delG0f = -930.115 kj/mol [calculated] +* delH0f = -1039.000 kj/mol [reported] +* S0PrTr = 242.700 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.14016400E+03 +* T**1 = 0.35564000E-01 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +UCl6 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 450.745 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 6.0000 Cl 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UCl6 -2.0000 H2O + 1.0000 UO2++ 4.0000 H+ + 6.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 63.4999 57.5888 50.2248 42.8935 + 34.9211 27.8400 21.2295 14.5391 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -937.209 kj/mol [reported] +* delG0f = -937.209 kj/mol [calculated] +* delH0f = -1066.500 kj/mol [reported] +* S0PrTr = 285.800 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.17342700E+03 +* T**1 = 0.35061900E-01 +* T**-2 = -0.74056800E+06 +* Tlimit = 178.85C ++-------------------------------------------------------------------- +UClF3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 330.477 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cl 3.0000 F 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UClF3 1.0000 Cl- + 1.0000 U++++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -16.4531 -17.5122 -19.0554 -20.8100 + -22.9704 -25.1402 -27.4499 -30.1478 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1606.360 kj/mol [reported] +* delG0f = -1606.361 kj/mol [calculated] +* delH0f = -1690.000 kj/mol [reported] +* S0PrTr = 185.400 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12090000E+03 ++-------------------------------------------------------------------- +UClI3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 654.195 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cl 3.0000 I 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UClI3 1.0000 Cl- + 1.0000 U++++ 3.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 39.7002 35.2367 29.8439 24.6268 + 19.1207 14.3800 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -615.789 kj/mol [reported] +* delG0f = -615.789 kj/mol [calculated] +* delH0f = -643.800 kj/mol [reported] +* S0PrTr = 242.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UF3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 295.024 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 F 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UF3 1.0000 U+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -19.6124 -19.4125 -19.4312 -19.7159 + -20.3340 -21.1796 -22.2800 -23.7759 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1432.531 kj/mol [reported] +* delG0f = -1432.531 kj/mol [calculated] +* delH0f = -1501.400 kj/mol [reported] +* S0PrTr = 123.400 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.10636800E+03 +* T**1 = 0.91709500E-03 +* T**-2 = -0.10258000E+07 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +UF4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 314.023 g/mol + V0PrTr = 46.880 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 4.0000 F 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UF4 1.0000 U++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -29.0357 -29.2004 -29.7094 -30.5085 + -31.7384 -33.2038 -35.0045 -37.3759 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1823.538 kj/mol [reported] +* delG0f = -1823.538 kj/mol [calculated] +* delH0f = -1914.200 kj/mol [reported] +* S0PrTr = 151.700 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12340700E+03 +* T**1 = 0.97676200E-02 +* T**-2 = -0.91537600E+06 +* Tlimit = 926.85C ++-------------------------------------------------------------------- +UF4:2.5H2O + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 359.061 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 4.0000 F 5.0000 H 2.5000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UF4:2.5H2O 1.0000 U++++ + 2.5000 H2O 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -33.8778 -33.3685 -33.0809 -33.1254 + -33.5593 -34.3312 -35.4854 -37.2121 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -2440.282 kj/mol [reported] +* delG0f = -2440.283 kj/mol [calculated] +* delH0f = -2671.475 kj/mol [reported] +* S0PrTr = 263.500 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.26370000E+03 ++-------------------------------------------------------------------- +UF5(alpha) + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 333.021 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 F 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UF5(alpha) -2.0000 H2O + 1.0000 UO2+ 4.0000 H+ + 5.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.1416 -12.8376 -14.0705 -15.6057 + -17.6206 -19.7674 -22.1567 -25.0893 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1968.688 kj/mol [reported] +* delG0f = -1968.688 kj/mol [calculated] +* delH0f = -2075.300 kj/mol [reported] +* S0PrTr = 199.600 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12547800E+03 +* T**1 = 0.30208500E-01 +* T**-2 = -0.19246400E+06 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +UF5(beta) + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 333.021 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 F 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UF5(beta) -2.0000 H2O + 1.0000 UO2+ 4.0000 H+ + 5.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -12.6023 -13.1718 -14.2592 -15.6617 + -17.5458 -19.5896 -21.8955 -24.7594 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1970.595 kj/mol [reported] +* delG0f = -1970.595 kj/mol [calculated] +* delH0f = -2083.200 kj/mol [reported] +* S0PrTr = 179.500 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12547800E+03 +* T**1 = 0.30208500E-01 +* T**-2 = -0.19246400E+06 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +UF6 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 352.019 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 6.0000 F 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UF6 -2.0000 H2O + 1.0000 UO2++ 4.0000 H+ + 6.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.4004 17.4292 12.3266 7.1153 + 1.2834 -4.0895 -9.3334 -14.9319 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -2069.205 kj/mol [reported] +* delG0f = -2069.205 kj/mol [calculated] +* delH0f = -2197.700 kj/mol [reported] +* S0PrTr = 227.600 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.52318000E+02 +* T**1 = 0.38379800E+00 +* Tlimit = 63.85C ++-------------------------------------------------------------------- +UH3(beta) + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 22-mar-1994 +* mol.wt. = 241.053 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 H 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UH3(beta) -3.0000 H+ + -1.5000 O2(g) 1.0000 U+++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 215.0089 195.4209 173.0193 152.6453 + 132.6960 117.0771 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -72.556 kj/mol [reported] +* delG0f = -72.556 kj/mol [calculated] +* delH0f = -126.980 kj/mol [reported] +* S0PrTr = 63.680 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UI3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 618.742 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 I 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UI3 1.0000 U+++ + 3.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 31.9962 29.0157 25.3292 21.6623 + 17.6772 14.1554 10.8905 7.6254 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -466.622 kj/mol [reported] +* delG0f = -466.622 kj/mol [calculated] +* delH0f = -467.400 kj/mol [reported] +* S0PrTr = 221.800 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.10501800E+03 +* T**1 = 0.24267200E-01 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +UI4 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 745.647 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 I 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UI4 1.0000 U++++ + 4.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 43.9866 39.3102 33.6064 28.0246 + 22.0613 16.8723 12.1215 7.4290 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -513.170 kj/mol [reported] +* delG0f = -513.171 kj/mol [calculated] +* delH0f = -518.800 kj/mol [reported] +* S0PrTr = 263.600 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.14560300E+03 +* T**1 = 0.99579200E-02 +* T**-2 = -0.19748500E+07 +* Tlimit = 446.85C ++-------------------------------------------------------------------- +UN + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 02-jul-1993 +* mol.wt. = 252.036 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 N 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UN -3.0000 H+ + 1.0000 NH3(aq) 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 46.5892 41.7130 37.0722 33.8077 + 31.6197 30.7237 30.6207 31.0415 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -265.082 kj/mol [reported] +* delG0f = -265.082 kj/mol [calculated] +* delH0f = -290.000 kj/mol [reported] +* S0PrTr = 62.430 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.50540000E+02 +* T**1 = 0.10660000E-01 +* T**-1 = -0.52380000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UN1.59(alpha) + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 06-jul-1993 +* mol.wt. = 260.300 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.5900 N 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 UN1.59(alpha) -1.8850 H2O + -1.0000 H+ -0.0575 O2(g) + 1.0000 UO2+ 1.5900 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 42.0262 38.2263 33.8878 29.9780 + 26.2197 23.3623 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -338.202 kj/mol [reported] +* delG0f = -338.202 kj/mol [calculated] +* delH0f = -379.200 kj/mol [reported] +* S0PrTr = 65.020 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UN1.73(alpha) + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 03-oct-1996 +* mol.wt. = 262.261 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.7300 N 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 UN1.73(alpha) -2.0950 H2O + -1.0000 H+ 0.0475 O2(g) + 1.0000 UO2+ 1.7300 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 30.1417 27.4308 24.3418 21.5723 + 18.9356 16.9623 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -353.753 kj/mol [reported] +* delG0f = -353.753 kj/mol [calculated] +* delH0f = -398.500 kj/mol [reported] +* S0PrTr = 65.860 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2(AsO3)2 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 515.867 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 As 8.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(AsO3)2 -2.0000 H2O + 1.0000 UO2++ 2.0000 H2AsO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.6224 6.9377 4.8168 2.6616 + 0.2694 -1.8833 -3.8951 -5.9091 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1944.911 kj/mol [reported] +* delG0f = -1944.911 kj/mol [calculated] +* delH0f = -2156.600 kj/mol [reported] +* S0PrTr = 231.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.20846100E+03 +* T**1 = 0.88910000E-01 +* T**-2 = -0.30346000E+07 +* Tlimit = 476.85C ++-------------------------------------------------------------------- +UO2(IO3)2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 619.833 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 I 8.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2(IO3)2 1.0000 UO2++ + 2.0000 IO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.3132 -7.2871 -7.3219 -7.4083 + -7.5556 -7.7425 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1250.206 kj/mol [reported] +* delG0f = -1250.206 kj/mol [calculated] +* delH0f = -1461.281 kj/mol [reported] +* S0PrTr = 279.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2(NO3)2 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 394.038 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 N 8.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2(NO3)2 1.0000 UO2++ + 2.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.2400 11.9598 10.4255 8.9737 + 7.4899 6.2588 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1106.094 kj/mol [reported] +* delG0f = -1106.095 kj/mol [calculated] +* delH0f = -1351.000 kj/mol [reported] +* S0PrTr = 241.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2(NO3)2:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 430.068 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 4.0000 H 2.0000 N 10.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(NO3)2:2H2O 1.0000 UO2++ + 2.0000 H2O 2.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.3020 4.9446 4.4005 3.7728 + 3.0053 2.2557 1.4883 0.6051 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1620.500 kj/mol [reported] +* delG0f = -1620.500 kj/mol [calculated] +* delH0f = -1978.700 kj/mol [reported] +* S0PrTr = 327.524 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.27800000E+03 ++-------------------------------------------------------------------- +UO2(NO3)2:3H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 448.083 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 6.0000 H 2.0000 N 11.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(NO3)2:3H2O 1.0000 UO2++ + 2.0000 NO3- 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.8267 3.7161 3.4734 3.1421 + 2.6904 2.2115 1.6803 1.0061 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1864.693 kj/mol [reported] +* delG0f = -1864.694 kj/mol [calculated] +* delH0f = -2280.400 kj/mol [reported] +* S0PrTr = 367.900 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.32010000E+03 ++-------------------------------------------------------------------- +UO2(NO3)2:6H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 502.129 g/mol + V0PrTr = 178.880 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 12.0000 H 2.0000 N 14.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(NO3)2:6H2O 1.0000 UO2++ + 2.0000 NO3- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 1.9733 2.3189 2.6427 2.8779 + 3.0257 3.0453 2.9147 2.5398 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -2584.212 kj/mol [reported] +* delG0f = -2584.213 kj/mol [calculated] +* delH0f = -3167.500 kj/mol [reported] +* S0PrTr = 505.600 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.46800000E+03 ++-------------------------------------------------------------------- +UO2(NO3)2:H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 412.053 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 H 2.0000 N 9.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(NO3)2:H2O 1.0000 H2O + 1.0000 UO2++ 2.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.3713 8.5103 7.4985 6.5712 + 5.6590 4.9279 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1362.965 kj/mol [reported] +* delG0f = -1362.966 kj/mol [calculated] +* delH0f = -1664.000 kj/mol [reported] +* S0PrTr = 286.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2(OH)2(beta) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit, nea + revised = 31-aug-1995 +* mol.wt. = 304.042 g/mol + V0PrTr = 51.310 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 H 4.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(OH)2(beta) -2.0000 H+ + 1.0000 UO2++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.8653 4.9457 3.9053 2.9669 + 2.0482 1.3343 0.7613 0.2897 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1398.683 kj/mol [reported] +* delG0f = -1398.683 kj/mol [calculated] +* delH0f = -1533.800 kj/mol [reported] +* S0PrTr = 138.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.41800000E+02 +* T**1 = 0.20000000E+00 +* T**-2 = 0.35300000E+07 +* Tlimit = 199.85C ++-------------------------------------------------------------------- +UO2(PO3)2 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 15-aug-1990 +* mol.wt. = 427.972 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 8.0000 O 2.0000 P 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO2(PO3)2 -2.0000 H2O + 1.0000 UO2++ 2.0000 H+ + 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -15.5219 -16.2805 -17.5908 -19.2474 + -21.4473 -23.7724 -26.2942 -29.2401 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -2749.400 kj/mol [reported] +* delG0f = -2749.391 kj/mol [calculated] +* delH0f = -2973.000 kj/mol [reported] +* S0PrTr = 203.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.18430400E+03 +* T**1 = 0.12128700E+00 +* T**-2 = -0.38540000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +UO2(am) + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 17-nov-1993 +* mol.wt. = 270.028 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2(am) -4.0000 H+ + 1.0000 U++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.1091 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -1003.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +UO2.25 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 274.028 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.2500 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO2.25 -2.5000 H+ + 0.5000 U++++ 0.5000 UO2+ + 1.2500 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.2117 -4.8193 -5.4893 -6.0797 + -6.6413 -7.0833 -7.4678 -7.8310 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1069.125 kj/mol [reported] +* delG0f = -1069.426 kj/mol [calculated] +* delH0f = -1128.300 kj/mol [reported] +* S0PrTr = 83.530 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.14876000E+04 +* T**1 = -0.69737000E+01 +* T**-2 = -0.17860000E+08 +* T**2 = 0.97360000E-02 +* Tlimit = 74.85C ++-------------------------------------------------------------------- +UO2.25(beta) + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 28-jun-1993 +* mol.wt. = 274.028 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.2500 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO2.25(beta) -2.5000 H+ + 0.5000 U++++ 0.5000 UO2+ + 1.2500 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.1370 -4.7593 -5.4449 -6.0423 + -6.5807 -6.9371 -7.1423 -7.2016 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1069.083 kj/mol [reported] +* delG0f = -1069.083 kj/mol [calculated] +* delH0f = -1127.400 kj/mol [reported] +* S0PrTr = 85.400 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.79089000E+02 +* T**1 = 0.13650000E-01 +* T**-2 = -0.10380000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +UO2.3333(beta) + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 03-dec-1996 +* mol.wt. = 275.360 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.3333 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -2.0000 UO2.3333(beta) -8.0000 H+ + 0.3333 O2(g) 2.0000 U++++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -26.0409 -26.7517 -27.4838 -28.1061 + -28.6493 -28.9712 -29.1207 -29.0796 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1080.572 kj/mol [reported] +* delG0f = -1080.572 kj/mol [calculated] +* delH0f = -1142.000 kj/mol [reported] +* S0PrTr = 83.510 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.64338000E+02 +* T**1 = 0.49790000E-01 +* T**-2 = -0.65500000E+06 +* Tlimit = 72.85C ++-------------------------------------------------------------------- +UO2.6667 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 03-dec-1996 +* mol.wt. = 280.694 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.6667 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -2.0000 UO2.6667 -8.0000 H+ + 0.6667 O2(g) 2.0000 U++++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -42.5532 -41.6728 -40.5812 -39.5424 + -38.4558 -37.4960 -36.6110 -35.7168 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1123.157 kj/mol [reported] +* delG0f = -1123.157 kj/mol [calculated] +* delH0f = -1191.600 kj/mol [reported] +* S0PrTr = 94.180 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.87276000E+02 +* T**1 = 0.22160000E-01 +* T**-2 = -0.12440000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +UO2Br2 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 429.836 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Br 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2Br2 1.0000 UO2++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 18.4292 16.5103 14.1136 11.7232 + 9.1316 6.8540 4.7650 2.6981 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1066.422 kj/mol [reported] +* delG0f = -1066.422 kj/mol [calculated] +* delH0f = -1137.400 kj/mol [reported] +* S0PrTr = 169.500 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.10427000E+03 +* T**1 = 0.37938000E-01 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +UO2Br2:3H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 483.882 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Br 6.0000 H 5.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2Br2:3H2O 1.0000 UO2++ + 2.0000 Br- 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.3914 9.4113 8.2795 7.2600 + 6.2711 5.4836 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1818.486 kj/mol [reported] +* delG0f = -1818.487 kj/mol [calculated] +* delH0f = -2058.000 kj/mol [reported] +* S0PrTr = 304.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2Br2:H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 447.851 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Br 2.0000 H 3.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2Br2:H2O 1.0000 H2O + 1.0000 UO2++ 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.5587 12.1233 10.3863 8.7194 + 6.9826 5.5070 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1328.644 kj/mol [reported] +* delG0f = -1328.644 kj/mol [calculated] +* delH0f = -1455.900 kj/mol [reported] +* S0PrTr = 214.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2BrOH:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 402.970 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Br 5.0000 H 5.0000 O + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO2BrOH:2H2O -1.0000 H+ + 1.0000 Br- 1.0000 UO2++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.8645 4.2026 3.5063 2.9512 + 2.5051 2.2445 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1744.162 kj/mol [reported] +* delG0f = -1744.163 kj/mol [calculated] +* delH0f = -1958.200 kj/mol [reported] +* S0PrTr = 248.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2CO3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 02-jul-1993 +* mol.wt. = 330.037 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 C 5.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2CO3 -1.0000 H+ + 1.0000 HCO3- 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.8215 -4.1267 -4.4867 -4.8246 + -5.1631 -5.4327 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1563.046 kj/mol [reported] +* delG0f = -1563.046 kj/mol [calculated] +* delH0f = -1689.646 kj/mol [reported] +* S0PrTr = 144.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2Cl + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 305.480 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cl 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2Cl 1.0000 Cl- + 1.0000 UO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.2122 -0.5154 -0.9431 -1.3981 + -1.9070 -2.3619 -2.7755 -3.1994 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1095.253 kj/mol [reported] +* delG0f = -1095.253 kj/mol [calculated] +* delH0f = -1171.100 kj/mol [reported] +* S0PrTr = 112.500 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.90123000E+02 +* T**1 = 0.22259000E-01 +* T**-2 = -0.77404000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UO2Cl2 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 340.933 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Cl 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2Cl2 1.0000 UO2++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.8220 12.1394 10.0227 7.8903 + 5.5500 3.4652 1.5251 -0.4271 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1145.838 kj/mol [reported] +* delG0f = -1145.839 kj/mol [calculated] +* delH0f = -1243.600 kj/mol [reported] +* S0PrTr = 150.540 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11500000E+03 +* T**1 = 0.18223200E-01 +* T**-2 = -0.11418000E+07 +* Tlimit = 376.85C ++-------------------------------------------------------------------- +UO2Cl2:3H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 394.979 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 6.0000 H 5.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2Cl2:3H2O 1.0000 UO2++ + 2.0000 Cl- 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.3488 5.6163 4.7734 4.0159 + 3.2790 2.6820 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1894.615 kj/mol [reported] +* delG0f = -1894.616 kj/mol [calculated] +* delH0f = -2164.800 kj/mol [reported] +* S0PrTr = 272.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2Cl2:H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 358.948 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 2.0000 H 3.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2Cl2:H2O 1.0000 H2O + 1.0000 UO2++ 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.5222 8.2880 6.7864 5.3328 + 3.8000 2.4771 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1405.003 kj/mol [reported] +* delG0f = -1405.004 kj/mol [calculated] +* delH0f = -1559.800 kj/mol [reported] +* S0PrTr = 192.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2ClOH:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 358.518 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Cl 5.0000 H 5.0000 O + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO2ClOH:2H2O -1.0000 H+ + 1.0000 Cl- 1.0000 UO2++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.8638 2.3064 1.7325 1.2882 + 0.9482 0.7672 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1782.219 kj/mol [reported] +* delG0f = -1782.220 kj/mol [calculated] +* delH0f = -2010.400 kj/mol [reported] +* S0PrTr = 236.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2F2 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 308.025 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 F 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2F2 1.0000 UO2++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.7204 -7.2302 -7.9880 -8.8579 + -9.9311 -11.0020 -12.1186 -13.3949 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1557.321 kj/mol [reported] +* delG0f = -1557.322 kj/mol [calculated] +* delH0f = -1653.500 kj/mol [reported] +* S0PrTr = 135.560 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.77286500E+02 +* T**1 = 0.86978200E-01 +* Tlimit = 126.85C ++-------------------------------------------------------------------- +UO2F2:3H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 362.070 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 F 6.0000 H 5.0000 O + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2F2:3H2O 1.0000 UO2++ + 2.0000 F- 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.1643 -7.3692 -7.5965 -7.7730 + -7.9165 -8.0321 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -2269.658 kj/mol [reported] +* delG0f = -2269.659 kj/mol [calculated] +* delH0f = -2534.390 kj/mol [reported] +* S0PrTr = 270.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2FOH + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 06-jun-1990 +* mol.wt. = 306.033 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 F 1.0000 H 3.0000 O + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO2FOH -1.0000 H+ + 1.0000 F- 1.0000 H2O + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.1800 -1.8426 -2.6148 -3.3256 + -4.0278 -4.5859 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1482.000 kj/mol [reported] +* delG0f = -1482.000 kj/mol [calculated] +* delH0f = -1598.500 kj/mol [reported] +* S0PrTr = 134.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2FOH:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 342.064 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 F 5.0000 H 5.0000 O + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO2FOH:2H2O -1.0000 H+ + 1.0000 F- 1.0000 UO2++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.2839 -2.6606 -3.0221 -3.2631 + -3.3921 -3.4001 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1961.032 kj/mol [reported] +* delG0f = -1961.032 kj/mol [calculated] +* delH0f = -2190.010 kj/mol [reported] +* S0PrTr = 223.183 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2FOH:H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 324.049 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 F 3.0000 H 4.0000 O + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO2FOH:H2O -1.0000 H+ + 1.0000 F- 1.0000 UO2++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.7683 -2.2838 -2.8460 -3.3175 + -3.7289 -4.0086 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1721.700 kj/mol [reported] +* delG0f = -1721.700 kj/mol [calculated] +* delH0f = -1894.500 kj/mol [reported] +* S0PrTr = 178.347 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2HPO4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-apr-1992 +* mol.wt. = 366.007 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 H 6.0000 O 1.0000 P + 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2HPO4 1.0000 HPO4-- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -12.6782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 UO2HPO4 1.0000 H+ +* 1.0000 PO4--- 1.0000 UO2++ +* ref-state data: +* logK = -25.000 [source: 84tri ] +* delG0f = -505.271 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +UO2HPO4:4H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 438.068 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 9.0000 H 10.0000 O 1.0000 P + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2HPO4:4H2O 1.0000 HPO4-- + 1.0000 UO2++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -13.2602 -13.0231 -12.7104 -12.3557 + -11.9298 -11.5520 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -3064.749 kj/mol [reported] +* delG0f = -3064.749 kj/mol [calculated] +* delH0f = -3469.968 kj/mol [reported] +* S0PrTr = 346.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2SO3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 350.092 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 5.0000 O 1.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2SO3 1.0000 SO3-- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -16.1551 -15.9812 -15.9467 -16.0721 + -16.3775 -16.8038 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1530.370 kj/mol [reported] +* delG0f = -1530.370 kj/mol [calculated] +* delH0f = -1661.000 kj/mol [reported] +* S0PrTr = 157.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2SO4 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 09-aug-1993 +* mol.wt. = 366.091 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 6.0000 O 1.0000 S 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2SO4 1.0000 SO4-- + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.2171 1.9681 0.3170 -1.4097 + -3.3671 -5.1653 -6.8891 -8.6802 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1685.776 kj/mol [reported] +* delG0f = -1685.776 kj/mol [calculated] +* delH0f = -1845.140 kj/mol [reported] +* S0PrTr = 163.200 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11246600E+03 +* T**1 = 0.10878400E+00 +* Tlimit = 546.85C ++-------------------------------------------------------------------- +UO2SO4:2.5H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 411.130 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 5.0000 H 8.5000 O 1.0000 S + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2SO4:2.5H2O 1.0000 SO4-- + 1.0000 UO2++ 2.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.9296 -1.4912 -2.1705 -2.7978 + -3.4215 -3.9414 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -2298.475 kj/mol [reported] +* delG0f = -2298.475 kj/mol [calculated] +* delH0f = -2607.000 kj/mol [reported] +* S0PrTr = 246.056 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2SO4:3.5H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 429.145 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 7.0000 H 9.5000 O 1.0000 S + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2SO4:3.5H2O 1.0000 SO4-- + 1.0000 UO2++ 3.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.0430 -1.4805 -1.9758 -2.3879 + -2.7443 -3.0042 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -2535.595 kj/mol [reported] +* delG0f = -2535.595 kj/mol [calculated] +* delH0f = -2901.600 kj/mol [reported] +* S0PrTr = 286.524 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2SO4:3H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 420.137 g/mol + V0PrTr = 108.340 cm**3/mol [source: 82hem ] +**** + 4 element(s): + 6.0000 H 9.0000 O 1.0000 S + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2SO4:3H2O 1.0000 SO4-- + 1.0000 UO2++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.8585 -1.4028 -2.0417 -2.6084 + -3.1629 -3.6340 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -2416.561 kj/mol [reported] +* delG0f = -2416.561 kj/mol [calculated] +* delH0f = -2751.500 kj/mol [reported] +* S0PrTr = 274.090 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO2SO4:H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 18-may-1990 +* mol.wt. = 384.107 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 H 7.0000 O 1.0000 S + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO2SO4:H2O 1.0000 H2O + 1.0000 SO4-- 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.4734 -6.0233 -6.8462 -7.7910 + -8.9543 -10.1094 -11.3041 -12.6549 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 64owe/may ] +* delG0f = -470.500 kcal/mol [reported] +* delH0f = -519.900 kcal/mol [reported] +* S0PrTr = 500.000 cal/(mol*K) [reported] +* Cp coefficients [source: 64owe/may units: cal] +* T**0 = 0.21800000E+02 +* T**1 = 0.66000000E-01 +* Tlimit = 226.85C ++-------------------------------------------------------------------- +UO3(alpha) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit, nea + revised = 22-mar-1994 +* mol.wt. = 286.027 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO3(alpha) -2.0000 H+ + 1.0000 H2O 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.0432 8.6391 7.0337 5.5688 + 4.1419 3.0549 2.2379 1.6558 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1140.420 kj/mol [reported] +* delG0f = -1140.420 kj/mol [calculated] +* delH0f = -1217.500 kj/mol [reported] +* S0PrTr = 99.400 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.81840000E+02 ++-------------------------------------------------------------------- +UO3(beta) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit, nea + revised = 22-mar-1994 +* mol.wt. = 286.027 g/mol + V0PrTr = 34.460 cm**3/mol [source: 82hem ] +**** + 2 element(s): + 3.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO3(beta) -2.0000 H+ + 1.0000 H2O 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.6689 8.3095 6.7553 5.3355 + 3.9270 2.8128 1.9054 1.1500 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1142.301 kj/mol [reported] +* delG0f = -1142.302 kj/mol [calculated] +* delH0f = -1220.300 kj/mol [reported] +* S0PrTr = 96.320 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.86170000E+02 +* T**1 = 0.24984000E-01 +* T**-2 = -0.10915000E+07 +* Tlimit = 404.85C ++-------------------------------------------------------------------- +UO3(gamma) + sp.type = solid polymorph +* EQ3/6 = com, alt, pit, nea + revised = 22-mar-1994 +* mol.wt. = 286.027 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO3(gamma) -2.0000 H+ + 1.0000 H2O 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.0081 7.7073 6.2143 4.8447 + 3.5023 2.4734 1.6960 1.1400 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = -1145.739 kj/mol [reported] +* delG0f = -1145.739 kj/mol [calculated] +* delH0f = -1223.800 kj/mol [reported] +* S0PrTr = 96.110 j/(mol*K) [reported] +* Cp coefficients [source: 89cox/wag units: jou] +* T**0 = 0.88103000E+02 +* T**1 = 0.16640000E-01 +* T**-2 = -0.10128000E+05 +* Tlimit = 576.85C ++-------------------------------------------------------------------- +UO3:.9H2O(alpha) + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 302.241 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.8000 H 3.9000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO3:.9H2O(alpha) -2.0000 H+ + 1.0000 UO2++ 1.9000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.9466 5.0167 4.0377 3.2388 + 2.5777 2.1924 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1374.560 kj/mol [reported] +* delG0f = -1374.560 kj/mol [calculated] +* delH0f = -1506.300 kj/mol [reported] +* S0PrTr = 126.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UO3:2H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 322.058 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 H 5.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO3:2H2O -2.0000 H+ + 1.0000 UO2++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.6599 4.8333 3.9237 3.1256 + 2.3820 1.8493 1.4850 1.2732 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1636.506 kj/mol [reported] +* delG0f = -1636.506 kj/mol [calculated] +* delH0f = -1826.100 kj/mol [reported] +* S0PrTr = 188.540 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.84238000E+02 +* T**1 = 0.29459200E+00 +* Tlimit = 126.85C ++-------------------------------------------------------------------- +UOBr2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 413.836 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Br 1.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UOBr2 -2.0000 H+ + 1.0000 H2O 1.0000 U++++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.2582 7.9722 5.1905 2.4728 + -0.4175 -2.9112 -5.1767 -7.3939 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -929.648 kj/mol [reported] +* delG0f = -929.648 kj/mol [calculated] +* delH0f = -973.600 kj/mol [reported] +* S0PrTr = 157.570 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11057900E+03 +* T**1 = 0.13681700E-01 +* T**-2 = -0.14790400E+07 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +UOBr3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 493.740 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Br 1.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UOBr3 -1.0000 H2O + 1.0000 UO2+ 2.0000 H+ + 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 25.8469 23.5651 20.6631 17.7473 + 14.5665 11.7379 9.1016 6.4153 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -901.498 kj/mol [reported] +* delG0f = -901.498 kj/mol [calculated] +* delH0f = -954.000 kj/mol [reported] +* S0PrTr = 205.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.13054100E+03 +* T**1 = 0.20501600E-01 +* T**-2 = -0.13807200E+07 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +UOCl + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 289.481 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 1.0000 Cl 1.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UOCl -2.0000 H+ + 1.0000 Cl- 1.0000 H2O + 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.0946 10.3872 8.3540 6.3993 + 4.3556 2.6364 1.1335 -0.2543 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -785.654 kj/mol [reported] +* delG0f = -785.654 kj/mol [calculated] +* delH0f = -833.900 kj/mol [reported] +* S0PrTr = 102.500 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.75814000E+02 +* T**1 = 0.14351000E-01 +* T**-2 = -0.82843000E+06 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +UOCl2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 324.934 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Cl 1.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UOCl2 -2.0000 H+ + 1.0000 H2O 1.0000 U++++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.6727 5.4559 2.7598 0.1210 + -2.6943 -5.1337 -7.3614 -9.5552 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -998.478 kj/mol [reported] +* delG0f = -998.478 kj/mol [calculated] +* delH0f = -1069.300 kj/mol [reported] +* S0PrTr = 138.320 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.98812100E+02 +* T**1 = 0.22209900E-01 +* T**-2 = -0.92216000E+06 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +UOCl3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 360.386 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Cl 1.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UOCl3 -1.0000 H2O + 1.0000 UO2+ 2.0000 H+ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.1347 12.6370 10.6448 8.5613 + 6.1966 4.0056 1.8769 -0.4009 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1045.576 kj/mol [reported] +* delG0f = -1045.577 kj/mol [calculated] +* delH0f = -1140.000 kj/mol [reported] +* S0PrTr = 170.700 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.10526900E+03 +* T**1 = 0.39915400E-01 +* T**-2 = -0.20920000E+05 +* Tlimit = 626.85C ++-------------------------------------------------------------------- +UOF2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 292.025 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 F 1.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UOF2 -2.0000 H+ + 1.0000 H2O 1.0000 U++++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -17.4919 -18.1473 -18.9886 -19.8533 + -20.8266 -21.7326 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1434.127 kj/mol [reported] +* delG0f = -1434.127 kj/mol [calculated] +* delH0f = -1504.600 kj/mol [reported] +* S0PrTr = 119.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UOF2:H2O + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 310.040 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 F 2.0000 H 2.0000 O + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UOF2:H2O -2.0000 H+ + 1.0000 U++++ 2.0000 F- + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -18.2156 -18.7019 -19.3078 -19.9101 + -20.5698 -21.1794 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1674.474 kj/mol [reported] +* delG0f = -1674.474 kj/mol [calculated] +* delH0f = -1802.000 kj/mol [reported] +* S0PrTr = 161.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UOF4 + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 28-jun-1993 +* mol.wt. = 330.022 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 F 1.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UOF4 -1.0000 H2O + 1.0000 UO2++ 2.0000 H+ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 6.8577 4.5737 1.6678 -1.2604 + -4.4892 -7.4272 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1816.264 kj/mol [reported] +* delG0f = -1816.265 kj/mol [calculated] +* delH0f = -1924.600 kj/mol [reported] +* S0PrTr = 195.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UOFOH + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 290.034 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 F 1.0000 H 2.0000 O + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UOFOH -3.0000 H+ + 1.0000 F- 1.0000 U++++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.7737 -8.9274 -10.2366 -11.4230 + -12.5797 -13.4849 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1336.930 kj/mol [reported] +* delG0f = -1336.931 kj/mol [calculated] +* delH0f = -1426.700 kj/mol [reported] +* S0PrTr = 121.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UOFOH:.5H2O + sp.type = solid +* EQ3/6 = com, alt, pit, nea + revised = 29-jun-1993 +* mol.wt. = 299.042 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 F 2.0000 H 2.5000 O + 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 UOFOH:.5H2O -1.0000 H+ + -0.5000 O2(g) 1.0000 F- + 1.0000 UO2++ 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 26.4346 23.1177 19.3099 15.8415 + 12.4420 9.7710 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -1458.117 kj/mol [reported] +* delG0f = -1458.117 kj/mol [calculated] +* delH0f = -1576.100 kj/mol [reported] +* S0PrTr = 143.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +UP + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 269.003 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 P 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UP -2.0000 O2(g) + -1.0000 H+ 1.0000 HPO4-- + 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 251.8405 227.6962 199.7683 174.0394 + 148.4410 127.9792 111.1325 96.8318 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -265.921 kj/mol [reported] +* delG0f = -265.921 kj/mol [calculated] +* delH0f = -269.800 kj/mol [reported] +* S0PrTr = 78.280 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.50300000E+02 ++-------------------------------------------------------------------- +UP2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 299.976 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 P 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 UP2 -3.2500 O2(g) + -1.5000 H2O 1.0000 H+ + 1.0000 U+++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 388.4975 351.1601 307.8492 267.8353 + 227.8819 195.7840 169.1758 146.3418 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -294.555 kj/mol [reported] +* delG0f = -294.555 kj/mol [calculated] +* delH0f = -304.000 kj/mol [reported] +* S0PrTr = 100.700 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.78800000E+02 ++-------------------------------------------------------------------- +UP2O7 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 24-aug-1990 +* mol.wt. = 411.972 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 7.0000 O 2.0000 P 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UP2O7 -1.0000 H2O + 1.0000 U++++ 2.0000 HPO4-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -32.5586 -32.9922 -33.9057 -35.1814 + -36.9793 -38.9565 -41.1836 -43.8744 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -2659.272 kj/mol [reported] +* delG0f = -2659.272 kj/mol [calculated] +* delH0f = -2852.000 kj/mol [reported] +* S0PrTr = 204.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.18400000E+03 ++-------------------------------------------------------------------- +UP2O7:20H2O + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 07-jun-1990 +* mol.wt. = 772.278 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 40.0000 H 27.0000 O 2.0000 P + 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UP2O7:20H2O 1.0000 U++++ + 2.0000 HPO4-- 19.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -28.6300 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 92gre/fug ] +* delG0f = -7378.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +UPO5 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 15-aug-1990 +* mol.wt. = 349.000 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 5.0000 O 1.0000 P 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UPO5 -1.0000 H2O + 1.0000 H+ 1.0000 HPO4-- + 1.0000 UO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -20.1867 -19.5754 -19.0810 -18.8239 + -18.7944 -18.9978 -19.3997 -20.0686 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1924.713 kj/mol [reported] +* delG0f = -1924.713 kj/mol [calculated] +* delH0f = -2064.000 kj/mol [reported] +* S0PrTr = 137.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11042700E+03 +* T**1 = 0.85228000E-01 +* T**-2 = -0.10379000E+07 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +US + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 23-aug-1990 +* mol.wt. = 270.095 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 S 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 US -2.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 HS- 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 51.1298 45.9301 39.8886 34.2785 + 28.6447 24.1017 20.3212 17.0592 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -320.929 kj/mol [reported] +* delG0f = -320.929 kj/mol [calculated] +* delH0f = -322.200 kj/mol [reported] +* S0PrTr = 77.990 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.52856500E+02 +* T**1 = 0.65157400E-02 +* T**-2 = -0.37828800E+06 +* Tlimit = 1726.85C ++-------------------------------------------------------------------- +US1.9 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 23-aug-1990 +* mol.wt. = 298.954 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.9000 S 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 US1.9 -1.9000 H+ + 0.2000 U+++ 0.8000 U++++ + 1.9000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.8691 -2.2816 -4.0479 -5.8277 + -7.7831 -9.5274 -11.1725 -12.8586 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -509.470 kj/mol [reported] +* delG0f = -509.470 kj/mol [calculated] +* delH0f = -509.900 kj/mol [reported] +* S0PrTr = 109.660 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.78056700E+02 +* T**1 = 0.66358000E-02 +* T**-2 = -0.53889900E+06 +* Tlimit = 1626.85C ++-------------------------------------------------------------------- +US2 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 23-aug-1990 +* mol.wt. = 302.161 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 S 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 US2 -2.0000 H+ + 1.0000 U++++ 2.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -0.7372 -2.3324 -4.3135 -6.2936 + -8.4506 -10.3604 -12.1502 -13.9736 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -519.241 kj/mol [reported] +* delG0f = -519.241 kj/mol [calculated] +* delH0f = -520.400 kj/mol [reported] +* S0PrTr = 110.420 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.75663500E+02 +* T**1 = 0.89370200E-02 +* T**-2 = -0.32777500E+06 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +US3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 334.227 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 S 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 US3 -2.0000 H2O + 1.0000 H+ 1.0000 UO2++ + 3.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -17.4523 -16.6370 -15.9821 -15.6788 + -15.7395 -16.1535 -16.8888 -18.0576 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -537.253 kj/mol [reported] +* delG0f = -537.253 kj/mol [calculated] +* delH0f = -539.600 kj/mol [reported] +* S0PrTr = 138.490 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.10066700E+03 +* T**1 = 0.11213100E-01 +* T**-2 = -0.74475200E+06 +* Tlimit = 826.85C ++-------------------------------------------------------------------- +USb + sp.type = solid +* EQ3/6 = com, alt + revised = 19-nov-1993 +* mol.wt. = 359.779 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Sb 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 USb -3.0000 H+ + -1.5000 O2(g) 1.0000 Sb(OH)3(aq) + 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 171.7248 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 92gre/fug ] +* delG0f = -140.969 kj/mol [reported] +* delG0f = -140.969 kj/mol [calculated] +* delH0f = -138.500 kj/mol [reported] +* S0PrTr = 104.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +USb2 + sp.type = solid +* EQ3/6 = com, alt + revised = 02-jul-1993 +* mol.wt. = 481.529 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Sb 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 USb2 -3.0000 H+ + -2.2500 O2(g) -1.5000 H2O + 1.0000 U+++ 2.0000 Sb(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 216.6146 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 92gre/fug ] +* delG0f = -173.666 kj/mol [reported] +* delG0f = -173.666 kj/mol [calculated] +* delH0f = -173.600 kj/mol [reported] +* S0PrTr = 141.460 j/(mol*K) [reported] ++-------------------------------------------------------------------- +USe + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 316.989 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Se 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 USe -1.7500 O2(g) + -1.0000 H+ 0.5000 H2O + 1.0000 SeO3-- 1.0000 U+++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 134.3308 120.5365 104.4930 89.6212 + 74.7175 62.7017 52.6982 44.0574 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -276.908 kj/mol [reported] +* delG0f = -276.908 kj/mol [calculated] +* delH0f = -275.700 kj/mol [reported] +* S0PrTr = 96.520 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.54147300E+02 +* T**1 = 0.79623700E-02 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +USe2(alpha) + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 395.949 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Se 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 USe2(alpha) -2.7500 O2(g) + -0.5000 H2O 1.0000 H+ + 1.0000 U+++ 2.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 132.3318 117.4742 99.9823 83.5623 + 66.8565 53.1234 41.3989 30.8786 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -427.072 kj/mol [reported] +* delG0f = -427.072 kj/mol [calculated] +* delH0f = -427.000 kj/mol [reported] +* S0PrTr = 134.980 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.79693200E+02 +* T**1 = 0.86486800E-02 +* T**-2 = -0.26483300E+06 +* Tlimit = 526.85C ++-------------------------------------------------------------------- +USe2(beta) + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 395.949 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Se 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 USe2(beta) -2.7500 O2(g) + -0.5000 H2O 1.0000 H+ + 1.0000 U+++ 2.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 132.1741 117.3164 99.8247 83.4055 + 66.7018 52.9722 41.2523 30.7376 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -427.972 kj/mol [reported] +* delG0f = -427.972 kj/mol [calculated] +* delH0f = -427.000 kj/mol [reported] +* S0PrTr = 138.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.79160000E+02 ++-------------------------------------------------------------------- +USe3 + sp.type = solid +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 474.909 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Se 1.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 USe3 -3.7500 O2(g) + -1.5000 H2O 1.0000 U+++ + 3.0000 H+ 3.0000 SeO3-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 154.3190 136.3527 115.1197 95.1230 + 74.6962 57.8022 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 92gre/fug ] +* delG0f = -451.997 kj/mol [reported] +* delG0f = -451.997 kj/mol [calculated] +* delH0f = -452.000 kj/mol [reported] +* S0PrTr = 177.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Umangite Cu3Se2 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 348.558 g/mol + V0PrTr = 52.800 cm**3/mol [source: 66cla ] +**** + 2 element(s): + 3.0000 Cu 2.0000 Se +**** + 4 species in aqueous dissociation reaction: + -1.0000 Umangite 1.0000 Cu++ + 2.0000 Cu+ 2.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -100.9141 -93.8412 -85.6780 -78.1291 + -70.5838 -64.5753 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 74mil ] +* delG0f = N/A +* delG0f = -26.647 kcal/mol [calculated] +* delH0f = -25.000 kcal/mol [reported] +* S0PrTr = 49.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Uraninite UO2 + sp.type = solid polymorph +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 270.028 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 Uraninite -4.0000 H+ + 1.0000 U++++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.5676 -4.8372 -6.2513 -7.5171 + -8.7253 -9.6217 -10.2885 -10.7541 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = -1031.833 kj/mol [reported] +* delG0f = -1031.833 kj/mol [calculated] +* delH0f = -1085.000 kj/mol [reported] +* S0PrTr = 77.030 j/(mol*K) [reported] +* Cp coefficients [source: 89cox/wag units: jou] +* T**0 = 0.62774000E+02 +* T**1 = 0.31740000E-01 +* T**-2 = -0.76930000E+06 +* Tlimit = 326.85C ++-------------------------------------------------------------------- +Uranocircite Ba(UO2)2(PO4)2 + sp.type = solid idealized +* EQ3/6 = com, alt, pit + revised = 01-aug-1980 +* mol.wt. = 867.325 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Ba 12.0000 O 2.0000 P + 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 Uranocircite -2.0000 H+ + 1.0000 Ba++ 2.0000 HPO4-- + 2.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -18.7662 -19.8057 -21.2771 -22.8882 + -24.8234 -26.7443 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78lan ] +* delG0f = -1137.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = 88.000 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Uranophane Ca(UO2)2(SiO3)2(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 17-nov-1993 +* mol.wt. = 766.315 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 5 element(s): + 1.0000 Ca 2.0000 H 12.0000 O + 2.0000 Si 2.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 Uranophane -6.0000 H+ + 1.0000 Ca++ 2.0000 SiO2(aq) + 2.0000 UO2++ 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 17.2850 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 78lan ] +* delG0f = -1189.000 kcal/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Vanadium V + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 50.941 g/mol + V0PrTr = 8.350 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 Vanadium -3.0000 H+ + -0.7500 O2(g) 1.0000 V+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 115.8419 104.7698 92.0879 80.5245 + 69.1495 60.1891 52.9359 46.9377 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Vanadium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 28.910 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.20403000E+02 +* T**1 = 0.28000000E-02 +* T**-.5 = 0.11614000E+03 +* T**-2 = -0.29947000E+06 +* T**2 = 0.39747000E-05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +V2O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 165.881 g/mol + V0PrTr = 38.230 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 4.0000 O 2.0000 V +**** + 4 species in aqueous dissociation reaction: + -1.0000 V2O4 -4.0000 H+ + 2.0000 H2O 2.0000 VO++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.4370 8.5719 6.3905 4.3687 + 2.3250 0.6251 -0.8763 -2.2896 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -1318.300 kj/mol [reported] +* delG0f = -1318.300 kj/mol [calculated] +* delH0f = -1427.200 kj/mol [reported] +* S0PrTr = 102.500 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.20206000E+03 +* T**1 = -0.11343000E-02 +* T**-.5 = -0.12270000E+04 +* T**-2 = -0.96254000E+06 +* Tlimit = 1326.85C ++-------------------------------------------------------------------- +V3O5 + sp.type = solid +* EQ3/6 = com, alt + revised = 28-nov-1984 +* mol.wt. = 232.822 g/mol + V0PrTr = 49.010 cm**3/mol [source: 73don ] +**** + 2 element(s): + 5.0000 O 3.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 V3O5 -8.0000 H+ + 1.0000 VO++ 2.0000 V+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 16.9937 13.4312 9.4706 5.9729 + 2.6345 0.0889 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1803.000 kj/mol [reported] +* delG0f = -1803.000 kj/mol [calculated] +* delH0f = -1933.000 kj/mol [reported] +* S0PrTr = 163.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +V4O7 + sp.type = solid +* EQ3/6 = com, alt + revised = 28-nov-1984 +* mol.wt. = 315.762 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 7.0000 O 4.0000 V +**** + 5 species in aqueous dissociation reaction: + -1.0000 V4O7 -10.0000 H+ + 2.0000 V+++ 2.0000 VO++ + 5.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.4185 18.7946 13.6285 9.0545 + 4.6985 1.3844 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2456.000 kj/mol [reported] +* delG0f = -2456.000 kj/mol [calculated] +* delH0f = -2640.000 kj/mol [reported] +* S0PrTr = 218.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Vaesite NiS2 + sp.type = solid +* EQ3/6 = com, alt + revised = 21-jul-1984 +* mol.wt. = 122.822 g/mol + V0PrTr = 27.697 cm**3/mol [source: 67rob/bet] +**** + 2 element(s): + 1.0000 Ni 2.0000 S +**** + 6 species in aqueous dissociation reaction: + -1.0000 Vaesite -1.0000 H2O + 0.2500 H+ 0.2500 SO4-- + 1.0000 Ni++ 1.7500 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -28.6150 -26.7622 -24.8318 -23.2549 + -21.9452 -21.1988 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 78vau/cra ] +* delG0f = -30.200 kcal/mol [reported] +* delG0f = -30.200 kcal/mol [calculated] +* delH0f = -32.000 kcal/mol [reported] +* S0PrTr = 16.200 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Vivianite Fe3(PO4)2:8H2O + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 08-aug-1990 +* mol.wt. = 501.606 g/mol + V0PrTr = 194.420 cm**3/mol [source: 89wea/lid] +**** + 4 element(s): + 3.0000 Fe 16.0000 H 16.0000 O + 2.0000 P +**** + 5 species in aqueous dissociation reaction: + -1.0000 Vivianite -2.0000 H+ + 2.0000 HPO4-- 3.0000 Fe++ + 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -4.7237 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 87woo/gar ] +* delG0f = -4377.200 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Tungsten W + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 183.850 g/mol + V0PrTr = 9.545 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 W +**** + 5 species in aqueous dissociation reaction: + -1.0000 Tungsten -1.5000 O2(g) + -1.0000 H2O 1.0000 WO4-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 131.6722 119.0859 104.4505 90.8991 + 77.3235 66.3544 57.1771 49.1652 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Tungsten +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 32.640 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.24843000E+02 +* T**1 = 0.22255000E-02 +* T**-2 = -0.11153000E+06 +* T**2 = 0.35044000E-06 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Wairakite CaAl2Si4O10(OH)4 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 434.406 g/mol + V0PrTr = 186.870 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 2.0000 Al 1.0000 Ca 4.0000 H + 14.0000 O 4.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Wairakite -8.0000 H+ + 1.0000 Ca++ 2.0000 Al+++ + 4.0000 SiO2(aq) 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.4458 18.0762 13.3637 8.6955 + 3.9043 -0.0382 -3.4522 -6.6097 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -1477.432 kcal/mol [reported] +* delH0f = -1579.333 kcal/mol [reported] +* S0PrTr = 105.100 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10040000E+03 +* T**1 = 0.44470000E-01 +* T**-2 = -0.16430000E+07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Weeksite K2(UO2)2(Si2O5)3:4H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 15-oct-1996 +* mol.wt. = 1098.817 g/mol + V0PrTr = 273.500 cm**3/mol [source: 82hem ] +**** + 5 element(s): + 8.0000 H 2.0000 K 23.0000 O + 6.0000 Si 2.0000 U +**** + 6 species in aqueous dissociation reaction: + -1.0000 Weeksite -6.0000 H+ + 2.0000 K+ 2.0000 UO2++ + 6.0000 SiO2(aq) 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.3750 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82hem ] +* delG0f = -9043.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Whitlockite Ca3(PO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 18-may-1990 +* mol.wt. = 310.177 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 Ca 8.0000 O 2.0000 P +**** + 4 species in aqueous dissociation reaction: + -1.0000 Whitlockite -2.0000 H+ + 2.0000 HPO4-- 3.0000 Ca++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.5425 -4.2249 -6.6065 -9.2376 + -12.4095 -15.5706 -18.8958 -22.7148 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -3860.760 kj/mol [reported] +* delG0f = -3860.760 kj/mol [calculated] +* delH0f = -4085.925 kj/mol [reported] +* S0PrTr = 235.980 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.19285000E+03 +* T**1 = 0.17419000E+00 +* T**-2 = -0.11736000E+07 +* Tlimit = 1099.85C ++-------------------------------------------------------------------- +Wilkmanite Ni3Se4 + sp.type = solid polymorph +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 491.910 g/mol + V0PrTr = 71.500 cm**3/mol [source: 86jen ] +**** + 2 element(s): + 3.0000 Ni 4.0000 Se +**** + 6 species in aqueous dissociation reaction: + -1.0000 Wilkmanite -1.0000 H2O + 0.5000 O2(g) 2.0000 H+ + 3.0000 Ni++ 4.0000 Se-- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -161.6743 -151.4301 -139.9063 -129.5465 + -119.5267 -111.8684 -105.9084 -101.3387 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 78vau/cra ] +* delG0f = -59.000 kcal/mol [reported] +* delG0f = -59.000 kcal/mol [calculated] +* delH0f = -59.550 kcal/mol [reported] +* S0PrTr = 57.520 cal/(mol*K) [reported] +* Cp coefficients [source: 78vau/cra units: cal] +* T**0 = 0.40770000E+02 ++-------------------------------------------------------------------- +Witherite BaCO3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 01-feb-1983 +* mol.wt. = 197.336 g/mol + V0PrTr = 45.810 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 Ba 1.0000 C 3.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 Witherite -1.0000 H+ + 1.0000 Ba++ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.2911 -2.9965 -2.7536 -2.6298 + -2.6397 -2.8013 -3.1188 -3.6516 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -278.400 kcal/mol [reported] +* delH0f = -297.500 kcal/mol [reported] +* S0PrTr = 26.800 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.21500000E+02 +* T**1 = 0.11060000E-01 +* T**-2 = -0.39100000E+06 +* Tlimit = 805.85C ++-------------------------------------------------------------------- +Wollastonite CaSiO3 + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 116.162 g/mol + V0PrTr = 39.930 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 3 element(s): + 1.0000 Ca 3.0000 O 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Wollastonite -2.0000 H+ + 1.0000 Ca++ 1.0000 H2O + 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.8822 13.7605 12.2730 10.8315 + 9.3747 8.1989 7.2075 6.3148 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -369.225 kcal/mol [reported] +* delH0f = -389.590 kcal/mol [reported] +* S0PrTr = 19.600 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.26640000E+02 +* T**1 = 0.36000000E-02 +* T**-2 = -0.65200000E+06 +* Tlimit = 1126.85C ++-------------------------------------------------------------------- +Wurtzite ZnS + sp.type = solid idealized +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 97.456 g/mol + V0PrTr = 23.846 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 S 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Wurtzite -1.0000 H+ + 1.0000 HS- 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -9.5381 -9.1406 -8.7767 -8.5327 + -8.4134 -8.4690 -8.7061 -9.1853 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del ] +* delG0f = -44.810 kcal/mol [reported] +* delH0f = -45.850 kcal/mol [reported] +* S0PrTr = 14.064 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.11820000E+02 +* T**1 = 0.11600000E-02 +* T**-2 = -0.10400000E+06 +* Tlimit = 1026.85C ++-------------------------------------------------------------------- +Wustite Fe.947O + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 68.887 g/mol + V0PrTr = 12.040 cm**3/mol [source: 79rob/hem] +**** + 2 element(s): + 0.9470 Fe 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 Wustite -2.0000 H+ + 0.1060 Fe+++ 0.8410 Fe++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.0473 12.4113 10.5232 8.7956 + 7.0816 5.6985 4.5272 3.4816 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -245.120 kj/mol [reported] +* delG0f = -245.120 kj/mol [calculated] +* delH0f = -266.270 kj/mol [reported] +* S0PrTr = 57.490 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.19296000E+02 +* T**1 = 0.30165000E-01 +* T**-.5 = 0.15009000E+04 +* T**-2 = -0.25333000E+07 +* Tlimit = 1378.85C ++-------------------------------------------------------------------- +Xonotlite Ca6Si6O17(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-apr-1990 +* mol.wt. = 714.985 g/mol + V0PrTr = 264.810 cm**3/mol [source: 86jen ] +**** + 4 element(s): + 6.0000 Ca 2.0000 H 19.0000 O + 6.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 Xonotlite -12.0000 H+ + 6.0000 Ca++ 6.0000 SiO2(aq) + 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 99.2625 91.8267 82.4135 73.7131 + 65.4107 59.1548 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82sar/bar ] +* delG0f = -2259.400 kcal/mol [reported] +* delG0f = -2259.400 kcal/mol [calculated] +* delH0f = -2396.700 kcal/mol [reported] +* S0PrTr = 121.300 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +Yttrium Y + sp.type = solid refstate +* EQ3/6 = com, alt, pit + revised = 18-may-1990 +* mol.wt. = 88.906 g/mol + V0PrTr = 15.038 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Y +**** + 5 species in aqueous dissociation reaction: + -1.0000 Yttrium -3.0000 H+ + -0.7500 O2(g) 1.0000 Y+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 200.7042 182.3952 161.3224 142.0449 + 123.0223 107.9468 95.6522 85.3672 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Yttrium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 44.430 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.20985000E+02 +* T**1 = 0.84202000E-02 +* T**-.5 = 0.68561000E+02 +* T**-2 = -0.94871000E+05 +* Tlimit = 1478.85C ++-------------------------------------------------------------------- +Ytterbium Yb + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 173.040 g/mol + V0PrTr = 24.830 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Yb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ytterbium -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Yb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 148.8342 135.7438 120.7311 107.0478 + 93.6031 83.0021 74.4043 67.2328 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Ytterbium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 59.830 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.51202000E+03 +* T**1 = -0.73984000E+00 +* T**-.5 = -0.58564000E+04 +* T**-2 = 0.21191000E+07 +* T**2 = 0.56939000E-03 +* Tlimit = 279.85C +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.27211000E-01 +* T**-.5 = 0.40139000E+03 +* T**2 = -0.79838000E-05 +* Tlimit = 759.85C ++-------------------------------------------------------------------- +Yb(OH)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 224.062 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(OH)3 -3.0000 H+ + 1.0000 Yb+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 14.6852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Yb(OH)3 1.0000 Yb+++ +* 3.0000 OH- +* ref-state data: +* logK = -27.300 [source: 95spa/bru] +* delG0f = -303.029 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Yb(OH)3(am) + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 224.062 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 H 3.0000 O 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb(OH)3(am) -3.0000 H+ + 1.0000 Yb+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 18.9852 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Yb(OH)3(am) 1.0000 Yb+++ +* 3.0000 OH- +* ref-state data: +* logK = -23.000 [source: 95spa/bru] +* delG0f = -297.163 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Yb2(CO3)3 + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 526.108 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 3.0000 C 9.0000 O 2.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb2(CO3)3 -3.0000 H+ + 2.0000 Yb+++ 3.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -2.3136 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Yb2(CO3)3 2.0000 Yb+++ +* 3.0000 CO3-- +* ref-state data: +* logK = -33.300 [source: 95spa/bru] +* delG0f = -730.002 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Yb2O3 + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 394.078 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 2.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 Yb2O3 -6.0000 H+ + 2.0000 Yb+++ 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 47.8000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 Yb2O3 -6.0000 H+ +* 2.0000 Yb+++ 3.0000 H2O +* ref-state data: +* logK = 47.800 [source: 95spa/bru] +* delG0f = -410.852 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YbF3:.5H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 239.043 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 3.0000 F 1.0000 H 0.5000 O + 1.0000 Yb +**** + 4 species in aqueous dissociation reaction: + -1.0000 YbF3:.5H2O 0.5000 H2O + 1.0000 Yb+++ 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -16.0000 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 YbF3:.5H2O 0.5000 H2O +* 1.0000 Yb+++ 3.0000 F- +* ref-state data: +* logK = -16.000 [source: 95spa/bru] +* delG0f = -405.192 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +YbPO4:10H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 23-aug-1996 +* mol.wt. = 448.164 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 4 element(s): + 20.0000 H 14.0000 O 1.0000 P + 1.0000 Yb +**** + 5 species in aqueous dissociation reaction: + -1.0000 YbPO4:10H2O -1.0000 H+ + 1.0000 HPO4-- 1.0000 Yb+++ + 10.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -11.7782 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 3 [reported logk data used] +* reference reaction: +* -1.0000 YbPO4:10H2O 1.0000 PO4--- +* 1.0000 Yb+++ 10.0000 H2O +* ref-state data: +* logK = -24.100 [source: 95spa/bru] +* delG0f = -996.255 kcal/mol [calculated] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zincite ZnO + sp.type = solid idealized +* EQ3/6 = com, alt, pit, nea + revised = 06-jul-1993 +* mol.wt. = 81.389 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zincite -2.0000 H+ + 1.0000 H2O 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.6319 11.2087 9.5784 8.0992 + 6.6672 5.5576 4.6835 3.9893 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = -320.479 kj/mol [reported] +* delG0f = -320.479 kj/mol [calculated] +* delH0f = -350.460 kj/mol [reported] +* S0PrTr = 43.650 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = -0.13664000E+02 +* T**1 = 0.40569000E-01 +* T**-.5 = 0.11669000E+04 +* T**-2 = -0.21882000E+07 +* T**2 = -0.87026000E-05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Zircon ZrSiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 183.307 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 O 1.0000 Si 1.0000 Zr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zircon -2.0000 H+ + 1.0000 SiO2(aq) 1.0000 Zr(OH)2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -16.5701 -15.4193 -14.3227 -13.4474 + -12.6563 -12.0477 -11.5345 -11.0624 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 79rob/hem ] +* delG0f = -1918.890 kj/mol [reported] +* delG0f = -1918.890 kj/mol [calculated] +* delH0f = -2033.400 kj/mol [reported] +* S0PrTr = 84.030 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.23695000E+03 +* T**1 = -0.17879000E-01 +* T**-.5 = -0.22678000E+04 +* T**-2 = -0.14960000E+06 +* Tlimit = 1326.85C ++-------------------------------------------------------------------- +Zinc Zn + sp.type = solid refstate +* EQ3/6 = com, alt, pit, nea + revised = 18-may-1990 +* mol.wt. = 65.390 g/mol + V0PrTr = 9.162 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Zinc -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 74.3944 67.3543 59.2740 51.9067 + 44.6600 38.9294 34.2545 30.3267 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Zinc +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 41.630 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.28012000E-01 +* T**-.5 = 0.34981000E+03 +* T**-2 = -0.24584000E+06 +* T**2 = -0.54094000E-05 +* Tlimit = 419.51C ++-------------------------------------------------------------------- +Zn(BO2)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 151.010 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 B 4.0000 O 1.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Zn(BO2)2 -2.0000 H+ + -2.0000 H2O 1.0000 Zn++ + 2.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 8.3130 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1562.990 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(ClO4)2:6H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 372.382 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 12.0000 H 14.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(ClO4)2:6H2O 1.0000 Zn++ + 2.0000 ClO4- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.6179 5.6474 5.8910 6.4044 + 7.2624 8.2193 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1555.200 kj/mol [reported] +* delG0f = -1555.200 kj/mol [calculated] +* delH0f = -2133.380 kj/mol [reported] +* S0PrTr = 545.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(IO3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 415.195 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 I 6.0000 O 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 Zn(IO3)2 1.0000 Zn++ + 2.0000 IO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -5.3193 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -433.700 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn(NO3)2:6H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 297.492 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 12.0000 H 2.0000 N 12.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(NO3)2:6H2O 1.0000 Zn++ + 2.0000 NO3- 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.0702 3.4102 3.9585 4.6768 + 5.6428 6.5966 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1772.710 kj/mol [reported] +* delG0f = -1772.710 kj/mol [calculated] +* delH0f = -2306.640 kj/mol [reported] +* S0PrTr = 456.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(OH)2(beta) + sp.type = solid +* EQ3/6 = com, alt + revised = 16-sep-1994 +* mol.wt. = 99.405 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(OH)2(beta) -2.0000 H+ + 1.0000 Zn++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 13.2927 11.9341 10.4415 9.1625 + 8.0162 7.2113 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -553.520 kj/mol [reported] +* delG0f = -553.520 kj/mol [calculated] +* delH0f = -641.910 kj/mol [reported] +* S0PrTr = 81.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(OH)2(epsilon) + sp.type = solid +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 99.405 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(OH)2(epsilon) -2.0000 H+ + 1.0000 Zn++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 12.9983 11.6625 10.1962 8.9413 + 7.8187 7.0324 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -555.070 kj/mol [reported] +* delG0f = -555.070 kj/mol [calculated] +* delH0f = -643.250 kj/mol [reported] +* S0PrTr = 81.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn(OH)2(gamma) + sp.type = solid +* EQ3/6 = com, alt + revised = 16-sep-1994 +* mol.wt. = 99.405 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 H 2.0000 O 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn(OH)2(gamma) -2.0000 H+ + 1.0000 Zn++ 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 11.8832 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -553.810 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn2(OH)3Cl + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 217.255 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 Cl 3.0000 H 3.0000 O + 2.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Zn2(OH)3Cl -3.0000 H+ + 1.0000 Cl- 2.0000 Zn++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 15.2921 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1050.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn2SO4(OH)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 260.858 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 H 6.0000 O 1.0000 S + 2.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Zn2SO4(OH)2 -2.0000 H+ + 1.0000 SO4-- 2.0000 H2O + 2.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 7.5816 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1470.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn2SiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 222.863 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 O 1.0000 Si 2.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Zn2SiO4 -4.0000 H+ + 1.0000 SiO2(aq) 2.0000 H2O + 2.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 15.7058 13.8695 11.6374 9.6177 + 7.7284 6.3318 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1523.160 kj/mol [reported] +* delG0f = -1523.160 kj/mol [calculated] +* delH0f = -1636.740 kj/mol [reported] +* S0PrTr = 131.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn2TiO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 242.658 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 O 1.0000 Ti 2.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn2TiO4 -4.0000 H+ + 1.0000 Ti(OH)4(aq) 2.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 12.3273 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1534.200 kj/mol [reported] +* delG0f = -1534.200 kj/mol [calculated] +* delH0f = -1647.700 kj/mol [reported] +* S0PrTr = 143.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn3(AsO4)2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 13-apr-1990 +* mol.wt. = 474.008 g/mol + V0PrTr = 110.800 cm**3/mol [source: 73don ] +**** + 3 element(s): + 2.0000 As 8.0000 O 3.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zn3(AsO4)2 -4.0000 H+ + 2.0000 H2AsO4- 3.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 9.3122 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1895.000 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Zn3O(SO4)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 404.297 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 9.0000 O 2.0000 S 3.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Zn3O(SO4)2 -2.0000 H+ + 1.0000 H2O 2.0000 SO4-- + 3.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.1239 19.1188 14.2201 9.5009 + 4.5415 0.2170 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2058.800 kj/mol [reported] +* delG0f = -2058.800 kj/mol [calculated] +* delH0f = -2306.600 kj/mol [reported] +* S0PrTr = 279.900 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zn5(NO3)2(OH)8 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 587.019 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 8.0000 H 2.0000 N 14.0000 O + 5.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Zn5(NO3)2(OH)8 -8.0000 H+ + 2.0000 NO3- 5.0000 Zn++ + 8.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 42.6674 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -2612.100 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnBr2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 225.198 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Br 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnBr2 1.0000 Zn++ + 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.5979 7.5787 6.2529 4.8983 + 3.3953 2.0130 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -312.130 kj/mol [reported] +* delG0f = -312.130 kj/mol [calculated] +* delH0f = -328.650 kj/mol [reported] +* S0PrTr = 138.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnBr2:2H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 261.229 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Br 4.0000 H 2.0000 O + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnBr2:2H2O 1.0000 Zn++ + 2.0000 Br- 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.7611 5.2999 4.6974 4.0979 + 3.4489 2.8383 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -799.500 kj/mol [reported] +* delG0f = -799.500 kj/mol [calculated] +* delH0f = -937.200 kj/mol [reported] +* S0PrTr = 198.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnCO3:H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 143.414 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 1.0000 C 2.0000 H 4.0000 O + 1.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 ZnCO3:H2O -1.0000 H+ + 1.0000 H2O 1.0000 HCO3- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 0.1398 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -970.600 kj/mol [reported] +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +ZnCl2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 136.295 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Cl 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnCl2 1.0000 Zn++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.1856 7.0880 5.6768 4.2423 + 2.6548 1.1977 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -369.398 kj/mol [reported] +* delG0f = -369.398 kj/mol [calculated] +* delH0f = -415.050 kj/mol [reported] +* S0PrTr = 111.460 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnCl2(NH3)2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 170.357 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 6.0000 H 2.0000 N + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnCl2(NH3)2 1.0000 Zn++ + 2.0000 Cl- 2.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.4576 -6.9956 -6.5317 -6.1501 + -5.8261 -5.6642 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -503.200 kj/mol [reported] +* delG0f = -503.200 kj/mol [calculated] +* delH0f = -677.400 kj/mol [reported] +* S0PrTr = 264.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnCl2(NH3)4 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 204.418 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 12.0000 H 4.0000 N + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnCl2(NH3)4 1.0000 Zn++ + 2.0000 Cl- 4.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.5845 -6.6955 -5.6573 -4.6474 + -3.5807 -2.7217 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -554.900 kj/mol [reported] +* delG0f = -554.900 kj/mol [calculated] +* delH0f = -869.000 kj/mol [reported] +* S0PrTr = 378.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnCl2(NH3)6 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 238.479 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 Cl 18.0000 H 6.0000 N + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnCl2(NH3)6 1.0000 Zn++ + 2.0000 Cl- 6.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.9225 -4.7311 -3.2615 -1.7539 + -0.0731 1.3816 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -597.100 kj/mol [reported] +* delG0f = -597.100 kj/mol [calculated] +* delH0f = -1053.100 kj/mol [reported] +* S0PrTr = 486.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnCr2O4 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 02-jul-1984 +* mol.wt. = 233.380 g/mol + V0PrTr = 44.030 cm**3/mol [source: 89wea/lid] +**** + 3 element(s): + 2.0000 Cr 4.0000 O 1.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 ZnCr2O4 -8.0000 H+ + 1.0000 Zn++ 2.0000 Cr+++ + 4.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 11.5417 7.9161 3.9267 0.4761 + -2.7143 -5.0516 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 76del/hal ] +* delG0f = -344.400 kcal/mol [reported] +* delG0f = -344.400 kcal/mol [calculated] +* delH0f = -370.900 kcal/mol [reported] +* S0PrTr = 30.500 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnF2 + sp.type = solid +* EQ3/6 = com, alt, pit + revised = 21-may-1990 +* mol.wt. = 103.387 g/mol + V0PrTr = 20.880 cm**3/mol [source: 89wea/lid] +**** + 2 element(s): + 2.0000 F 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnF2 1.0000 Zn++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.4427 -0.4418 -1.6348 -2.8925 + -4.3558 -5.7827 -7.2815 -9.0250 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = -713.300 kj/mol [reported] +* delG0f = -713.300 kj/mol [calculated] +* delH0f = -764.400 kj/mol [reported] +* S0PrTr = 73.680 j/(mol*K) [reported] +* Cp coefficients [source: 77bar/kna units: cal] +* T**0 = 0.14890000E+02 +* T**1 = 0.27150000E-02 +* Tlimit = 874.85C ++-------------------------------------------------------------------- +ZnI2 + sp.type = solid +* EQ3/6 = com, alt + revised = 29-sep-1996 +* mol.wt. = 319.199 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 I 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnI2 1.0000 Zn++ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.2763 7.3885 6.2238 5.0179 + 3.6586 2.3872 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -208.950 kj/mol [reported] +* delG0f = -208.950 kj/mol [calculated] +* delH0f = -208.030 kj/mol [reported] +* S0PrTr = 161.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnSO4 + sp.type = solid +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 161.454 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 O 1.0000 S 1.0000 Zn +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZnSO4 1.0000 SO4-- + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 4.7582 3.5452 1.9896 0.4277 + -1.2724 -2.8060 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -871.500 kj/mol [reported] +* delG0f = -871.500 kj/mol [calculated] +* delH0f = -982.800 kj/mol [reported] +* S0PrTr = 110.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnSO4:6H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 269.545 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 12.0000 H 10.0000 O 1.0000 S + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnSO4:6H2O 1.0000 SO4-- + 1.0000 Zn++ 6.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6522 -1.6846 -1.6372 -1.4509 + -1.0983 -0.7183 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2324.440 kj/mol [reported] +* delG0f = -2324.440 kj/mol [calculated] +* delH0f = -2777.460 kj/mol [reported] +* S0PrTr = 363.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnSO4:7H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 287.561 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 14.0000 H 11.0000 O 1.0000 S + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnSO4:7H2O 1.0000 SO4-- + 1.0000 Zn++ 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.0514 -1.8683 -1.5323 -1.0350 + -0.3210 0.3932 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -2562.670 kj/mol [reported] +* delG0f = -2562.670 kj/mol [calculated] +* delH0f = -3077.750 kj/mol [reported] +* S0PrTr = 388.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnSO4:H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 13-sep-1994 +* mol.wt. = 179.469 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 H 5.0000 O 1.0000 S + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnSO4:H2O 1.0000 H2O + 1.0000 SO4-- 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.1163 -0.5383 -1.4115 -2.3029 + -3.2876 -4.2079 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -1131.990 kj/mol [reported] +* delG0f = -1131.990 kj/mol [calculated] +* delH0f = -1304.490 kj/mol [reported] +* S0PrTr = 138.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZnSeO3:H2O + sp.type = solid +* EQ3/6 = com, alt + revised = 27-aug-1984 +* mol.wt. = 210.363 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 4 element(s): + 2.0000 H 4.0000 O 1.0000 Se + 1.0000 Zn +**** + 4 species in aqueous dissociation reaction: + -1.0000 ZnSeO3:H2O 1.0000 H2O + 1.0000 SeO3-- 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.5095 -6.7408 -7.1373 -7.6077 + -8.1965 -8.8217 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 82wag/eva ] +* delG0f = -792.800 kj/mol [reported] +* delG0f = -792.800 kj/mol [calculated] +* delH0f = -930.900 kj/mol [reported] +* S0PrTr = 163.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zoisite Ca2Al3(SiO4)3OH + sp.type = solid +* EQ3/6 = com, alt, sup + revised = 08-aug-1984 +* mol.wt. = 454.357 g/mol + V0PrTr = 135.900 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 5 element(s): + 3.0000 Al 2.0000 Ca 1.0000 H + 13.0000 O 3.0000 Si +**** + 6 species in aqueous dissociation reaction: + -1.0000 Zoisite -13.0000 H+ + 2.0000 Ca++ 3.0000 Al+++ + 3.0000 SiO2(aq) 7.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 50.2850 43.3017 34.5917 26.3105 + 17.9016 10.9686 4.9422 -0.6133 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 78hel/del, 90hel2 ] +* delG0f = -1549.179 kcal/mol [reported] +* delH0f = -1643.691 kcal/mol [reported] +* S0PrTr = 70.740 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.10611800E+03 +* T**1 = 0.25214000E-01 +* T**-2 = -0.27145000E+07 +* Tlimit = 426.85C ++-------------------------------------------------------------------- +Zirconium Zr + sp.type = solid refstate +* EQ3/6 = com, alt + revised = 18-may-1990 +* mol.wt. = 91.224 g/mol + V0PrTr = 14.016 cm**3/mol [source: 79rob/hem] +**** + 1 element(s): + 1.0000 Zr +**** + 4 species in aqueous dissociation reaction: + -1.0000 Zirconium -2.0000 H+ + -1.0000 O2(g) 1.0000 Zr(OH)2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 192.2245 174.7488 154.6555 136.2671 + 118.1107 103.7452 92.0834 82.4179 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* alternate name = Zirconium +* ref-state data [source: 79rob/hem ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 38.990 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**1 = 0.22629000E-01 +* T**-.5 = 0.46723000E+03 +* T**-2 = -0.72106000E+06 +* T**2 = -0.36247000E-05 +* Tlimit = 862.85C ++-------------------------------------------------------------------- +ZrB2 + sp.type = solid +* EQ3/6 = com, alt + revised = 03-oct-1996 +* mol.wt. = 112.846 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 B 1.0000 Zr +**** + 7 species in aqueous dissociation reaction: + -1.0000 ZrB2 -3.0000 H+ + -2.0000 H2O -0.5000 O2(g) + 1.0000 B(OH)3(aq) 1.0000 BH4- + 1.0000 Zr++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 102.0174 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -322.200 kj/mol [reported] +* delG0f = -322.200 kj/mol [calculated] +* delH0f = -326.400 kj/mol [reported] +* S0PrTr = 35.940 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZrC + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 103.235 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 C 1.0000 Zr +**** + 6 species in aqueous dissociation reaction: + -1.0000 ZrC -3.0000 H+ + -2.0000 O2(g) 1.0000 H2O + 1.0000 HCO3- 1.0000 Zr++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 201.2940 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -199.600 kj/mol [reported] +* delG0f = -199.600 kj/mol [calculated] +* delH0f = -202.900 kj/mol [reported] +* S0PrTr = 33.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZrCl + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 126.677 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Cl 1.0000 Zr +**** + 6 species in aqueous dissociation reaction: + -1.0000 ZrCl -3.0000 H+ + -0.7500 O2(g) 1.0000 Cl- + 1.0000 Zr++++ 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 128.7713 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 89efi/pro ] +* delG0f = -276.500 kj/mol [reported] +* delG0f = -276.500 kj/mol [calculated] +* delH0f = -303.200 kj/mol [reported] +* S0PrTr = 60.940 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZrCl2 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 162.129 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Cl 1.0000 Zr +**** + 6 species in aqueous dissociation reaction: + -1.0000 ZrCl2 -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Zr++++ 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 94.8713 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 89efi/pro ] +* delG0f = -482.700 kj/mol [reported] +* delG0f = -482.700 kj/mol [calculated] +* delH0f = -531.000 kj/mol [reported] +* S0PrTr = 100.000 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZrCl3 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 197.582 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Cl 1.0000 Zr +**** + 6 species in aqueous dissociation reaction: + -1.0000 ZrCl3 -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Zr++++ 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 61.7247 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 89efi/pro ] +* delG0f = -684.600 kj/mol [reported] +* delG0f = -684.600 kj/mol [calculated] +* delH0f = -754.900 kj/mol [reported] +* S0PrTr = 137.500 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZrCl4 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 233.035 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Cl 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZrCl4 1.0000 Zr++++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 27.9824 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 89efi/pro ] +* delG0f = -889.900 kj/mol [reported] +* delG0f = -889.900 kj/mol [calculated] +* delH0f = -980.700 kj/mol [reported] +* S0PrTr = 180.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZrF4(beta) + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 167.218 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 F 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZrF4(beta) 1.0000 Zr++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 -27.7564 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -1809.900 kj/mol [reported] +* delG0f = -1809.900 kj/mol [calculated] +* delH0f = -1911.300 kj/mol [reported] +* S0PrTr = 104.600 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZrH2 + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 93.240 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 H 1.0000 Zr +**** + 5 species in aqueous dissociation reaction: + -1.0000 ZrH2 -4.0000 H+ + -1.5000 O2(g) 1.0000 Zr++++ + 3.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 193.9750 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -128.800 kj/mol [reported] +* delG0f = -128.800 kj/mol [calculated] +* delH0f = -169.000 kj/mol [reported] +* S0PrTr = 35.020 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZrN + sp.type = solid +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 105.231 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 N 1.0000 Zr +**** + 6 species in aqueous dissociation reaction: + -1.0000 ZrN -4.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 NH3(aq) 1.0000 Zr++++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 58.4025 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -336.400 kj/mol [reported] +* delG0f = -336.400 kj/mol [calculated] +* delH0f = -364.800 kj/mol [reported] +* S0PrTr = 38.870 j/(mol*K) [reported] ++-------------------------------------------------------------------- +o-Phthalic_acid C8H6O4 + sp.type = solid +* EQ3/6 = com, alt + revised = 27-apr-1988 +* mol.wt. = 166.133 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 3 element(s): + 8.0000 C 6.0000 H 4.0000 O +**** + 3 species in aqueous dissociation reaction: + -1.0000 o-Phthalic_acid 1.0000 o-Phthalate + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -10.2128 -9.7755 -9.3129 -8.8899 + -8.4196 -7.9909 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* alternate name = H2(O-phth) +* ref-state data [source: 70kar/kar ] +* delG0f = -141.320 kcal/mol [reported] +* delG0f = -141.251 kcal/mol [calculated] +* delH0f = -186.880 kcal/mol [reported] +* S0PrTr = 49.700 cal/(mol*K) [reported] ++-------------------------------------------------------------------- +liquids ++-------------------------------------------------------------------- +Bromine Br2(l) + sp.type = liquid refstate +* EQ3/6 = com, alt, pit, nea + revised = 15-sep-1993 +* mol.wt. = 159.808 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 1 element(s): + 2.0000 Br +**** + 5 species in aqueous dissociation reaction: + -1.0000 Bromine -1.0000 H2O + 0.5000 O2(g) 2.0000 Br- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -5.8591 -5.0927 -4.3764 -3.8710 + -3.5502 -3.4371 -4.3034 -5.0530 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* alternate name = Bromine +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 152.210 j/(mol*K) [reported] +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.36060000E+02 +* Cp coefficients [source: 79rob/hem units: jou] +* T**0 = 0.38426000E+02 +* T**-.5 = -0.22423000E+02 +* T**-2 = -0.95885000E+05 +* T**2 = 0.13663000E-06 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +Quicksilver Hg(l) + sp.type = liquid refstate +* EQ3/6 = com, alt, sup + revised = 15-sep-1993 +* mol.wt. = 200.590 g/mol + V0PrTr = 14.822 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Hg +**** + 5 species in aqueous dissociation reaction: + -1.0000 Quicksilver -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Hg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 14.5634 12.7013 10.5856 8.6823 + 6.8343 5.3831 4.1906 3.1559 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Quicksilver +* ref-state data [source: 78hel/del ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 18.170 cal/(mol*K) [reported] +* Cp coefficients [source: 78hel/del ] +* T**0 = 0.64400000E+01 +* T**1 = 0.00000000E+00 +* T**-2 = 0.19000000E+05 +* Tlimit = 355.85C ++-------------------------------------------------------------------- +gases ++-------------------------------------------------------------------- +Ag(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 107.868 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Ag +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ag(g) -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Ag+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 55.5420 50.3678 44.4606 39.1093 + 33.8926 29.8196 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 246.007 kj/mol [reported] +* delG0f = 246.007 kj/mol [calculated] +* delH0f = 284.900 kj/mol [reported] +* S0PrTr = 172.997 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Al(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 01-jul-1993 +* mol.wt. = 26.982 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Al +**** + 5 species in aqueous dissociation reaction: + -1.0000 Al(g) -3.0000 H+ + -0.7500 O2(g) 1.0000 Al+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 219.2298 198.4521 174.5668 152.7389 + 131.2180 114.1754 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 289.376 kj/mol [reported] +* delG0f = 289.376 kj/mol [calculated] +* delH0f = 330.000 kj/mol [reported] +* S0PrTr = 164.554 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Am(g) Am + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 243.000 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Am +**** + 5 species in aqueous dissociation reaction: + -1.0000 Am(g) -3.0000 H+ + -0.7500 O2(g) 1.0000 Am+++ + 1.5000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 230.9334 209.6128 185.1591 162.8390 + 140.8666 123.5383 109.5069 97.9033 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 95sil/bid ] +* delG0f = 241.999 kj/mol [reported] +* delG0f = 241.999 kj/mol [calculated] +* delH0f = 283.800 kj/mol [reported] +* S0PrTr = 195.600 j/(mol*K) [reported] +* Cp coefficients [source: 95sil/bid units: jou] +* T**0 = 0.20786100E+02 ++-------------------------------------------------------------------- +AmF3(g) AmF3 + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 15-may-1995 +* mol.wt. = 299.995 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Am 3.0000 F +**** + 3 species in aqueous dissociation reaction: + -1.0000 AmF3(g) 1.0000 Am+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 57.0887 49.8631 41.3682 33.4026 + 25.2956 18.6070 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 95sil/bid ] +* delG0f = -1159.331 kj/mol [reported] +* delG0f = -1159.331 kj/mol [calculated] +* delH0f = -1166.900 kj/mol [reported] +* S0PrTr = 334.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Argon Ar(g) + sp.type = gas refstate +* EQ3/6 = com, alt, sup + revised = 30-jun-1993 +* mol.wt. = 39.948 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Ar +**** + 2 species in aqueous dissociation reaction: + -1.0000 Argon 1.0000 Ar(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.6203 -2.8587 -3.0215 -3.0625 + -2.9846 -2.8179 -2.5901 -2.3022 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Argon +* ref-state data [source: 82wag/eva ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 37.008 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.49680000E+01 +* T**1 = 0.00000000E+00 +* T**-2 = 0.00000000E+00 +* Tlimit = 7726.85C ++-------------------------------------------------------------------- +B(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 10.811 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 B +**** + 4 species in aqueous dissociation reaction: + -1.0000 B(g) -1.5000 H2O + -0.7500 O2(g) 1.0000 B(OH)3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 218.0565 198.6692 176.3593 155.9358 + 135.7778 119.8309 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 521.012 kj/mol [reported] +* delG0f = 521.012 kj/mol [calculated] +* delH0f = 565.000 kj/mol [reported] +* S0PrTr = 153.436 j/(mol*K) [reported] ++-------------------------------------------------------------------- +BF3(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 67.806 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 B 3.0000 F +**** + 5 species in aqueous dissociation reaction: + -1.0000 BF3(g) -3.0000 H2O + 1.0000 B(OH)3(aq) 3.0000 F- + 3.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6903 -2.9664 -4.7173 -6.5984 + -8.8081 -10.9477 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = -1119.403 kj/mol [reported] +* delG0f = -1119.403 kj/mol [calculated] +* delH0f = -1136.000 kj/mol [reported] +* S0PrTr = 254.420 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Be(g) + sp.type = gas +* EQ3/6 = + revised = 15-mar-1994 +* mol.wt. = 9.012 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Be +**** + 5 species in aqueous dissociation reaction: + -1.0000 Be(g) -2.0000 H+ + -0.5000 O2(g) 1.0000 Be++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 360.4851 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: ] +* delG0f = N/A +* delH0f = N/A +* S0PrTr = N/A ++-------------------------------------------------------------------- +Br2(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 159.808 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 2.0000 Br +**** + 5 species in aqueous dissociation reaction: + -1.0000 Br2(g) -1.0000 H2O + 0.5000 O2(g) 2.0000 Br- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -4.8124 -4.5487 -4.4196 -4.4730 + -4.7412 -5.1896 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 3.105 kj/mol [reported] +* delG0f = 3.105 kj/mol [calculated] +* delH0f = 30.910 kj/mol [reported] +* S0PrTr = 245.468 j/(mol*K) [reported] ++-------------------------------------------------------------------- +C(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 12.011 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 C +**** + 5 species in aqueous dissociation reaction: + -1.0000 C(g) -1.0000 H2O + -1.0000 O2(g) 1.0000 H+ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 196.8062 178.8740 158.2042 139.2491 + 120.4910 105.5828 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 671.254 kj/mol [reported] +* delG0f = 671.254 kj/mol [calculated] +* delH0f = 716.680 kj/mol [reported] +* S0PrTr = 158.100 j/(mol*K) [reported] ++-------------------------------------------------------------------- +C2H4(g) + sp.type = gas +* EQ3/6 = com, alt, sup + revised = 28-feb-1994 +* mol.wt. = 28.054 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 C 4.0000 H +**** + 2 species in aqueous dissociation reaction: + -1.0000 C2H4(g) 1.0000 Ethylene(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.0067 -2.3236 -2.5575 -2.6493 + -2.6093 -2.4628 -2.2421 -1.9465 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Ethylene +* ref-state data [source: 93sho ] +* delG0f = 16.280 kcal/mol [reported] +* delH0f = 12.500 kcal/mol [reported] +* S0PrTr = 52.450 cal/(mol*K) [reported] +* Cp coefficients [source: 93sho ] +* T**0 = 0.83500000E+01 +* T**1 = 0.15000000E-03 +* T**-2 = -0.22900000E+06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +CH4(g) + sp.type = gas +* EQ3/6 = com, alt, sup + revised = 30-sep-1996 +* mol.wt. = 16.043 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 C 4.0000 H +**** + 2 species in aqueous dissociation reaction: + -1.0000 CH4(g) 1.0000 Methane(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.5846 -2.8502 -3.0228 -3.0582 + -2.9646 -2.7795 -2.5344 -2.2310 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 82wag/eva, 60kel ] +* delG0f = -12.122 kcal/mol [reported] +* delH0f = -17.880 kcal/mol [reported] +* S0PrTr = 44.518 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.56500000E+01 +* T**1 = 0.11440000E-01 +* T**-2 = -0.46000000E+05 +* Tlimit = 1226.85C ++-------------------------------------------------------------------- +CO(g) + sp.type = gas +* EQ3/6 = com, alt, sup + revised = 22-nov-1996 +* mol.wt. = 28.010 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 C 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 CO(g) -1.0000 H2O + -0.5000 O2(g) 1.0000 H+ + 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 41.9154 37.2443 31.7950 26.7294 + 21.6299 17.4840 13.9882 10.8987 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 93sho ] +* delG0f = -32.784 kcal/mol [reported] +* delH0f = -26.416 kcal/mol [reported] +* S0PrTr = 47.245 cal/(mol*K) [reported] +* Cp coefficients [source: 93sho ] +* T**0 = 0.67900000E+01 +* T**1 = 0.98000000E-03 +* T**-2 = -0.11000000E+05 +* Tlimit = 4726.85C ++-------------------------------------------------------------------- +CO2(g) + sp.type = gas +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 44.010 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 1.0000 C 2.0000 O +**** + 4 species in aqueous dissociation reaction: + -1.0000 CO2(g) -1.0000 H2O + 1.0000 H+ 1.0000 HCO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -7.6765 -7.8136 -8.0527 -8.3574 + -8.7692 -9.2165 -9.7202 -10.3393 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 82wag/eva, 60kel ] +* delG0f = -94.254 kcal/mol [reported] +* delH0f = -94.051 kcal/mol [reported] +* S0PrTr = 51.085 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.10570000E+02 +* T**1 = 0.21000000E-02 +* T**-2 = -0.20600000E+06 +* Tlimit = 2226.85C ++-------------------------------------------------------------------- +Ca(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 40.078 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Ca +**** + 5 species in aqueous dissociation reaction: + -1.0000 Ca(g) -2.0000 H+ + -0.5000 O2(g) 1.0000 Ca++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 179.7689 163.6287 145.1093 128.2184 + 111.6088 98.5043 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 144.020 kj/mol [reported] +* delG0f = 144.020 kj/mol [calculated] +* delH0f = 177.800 kj/mol [reported] +* S0PrTr = 154.887 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cd(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 112.411 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Cd +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cd(g) -2.0000 H+ + -0.5000 O2(g) 1.0000 Cd++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 76.2839 68.6872 59.9881 52.0784 + 44.3259 38.2231 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 77.230 kj/mol [reported] +* delG0f = 77.230 kj/mol [calculated] +* delH0f = 111.800 kj/mol [reported] +* S0PrTr = 167.749 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Chlorine Cl2(g) + sp.type = gas refstate +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 70.905 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 2.0000 Cl +**** + 5 species in aqueous dissociation reaction: + -1.0000 Chlorine -1.0000 H2O + 0.5000 O2(g) 2.0000 Cl- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 5.1546 4.4496 3.4708 2.4039 + 1.1324 -0.1154 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* alternate name = Chlorine +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 223.081 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cs(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 132.905 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Cs +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cs(g) -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Cs+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 88.2054 80.5560 71.7736 63.7723 + 55.9254 49.7619 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 49.556 kj/mol [reported] +* delG0f = 49.556 kj/mol [calculated] +* delH0f = 76.500 kj/mol [reported] +* S0PrTr = 175.601 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Cu(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 63.546 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Cu +**** + 5 species in aqueous dissociation reaction: + -1.0000 Cu(g) -2.0000 H+ + -0.5000 O2(g) 1.0000 Cu++ + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 91.1569 82.2126 71.9688 62.6527 + 53.5198 46.3292 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 297.672 kj/mol [reported] +* delG0f = 297.672 kj/mol [calculated] +* delH0f = 337.400 kj/mol [reported] +* S0PrTr = 166.398 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Fluorine F2(g) + sp.type = gas refstate +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 37.997 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 2.0000 F +**** + 5 species in aqueous dissociation reaction: + -1.0000 Fluorine -1.0000 H2O + 0.5000 O2(g) 2.0000 F- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 63.2699 57.1689 50.0032 43.3057 + 36.5146 30.9270 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* alternate name = Fluorine +* ref-state data [source: 89cox/wag ] +* delG0f = 0.000 kj/mol [reported] +* delG0f = 0.000 kj/mol [calculated] +* delH0f = 0.000 kj/mol [reported] +* S0PrTr = 202.791 j/(mol*K) [reported] ++-------------------------------------------------------------------- +H2(g) + sp.type = gas refstate +* EQ3/6 = com, alt, sup, pit + revised = 22-nov-1996 +* mol.wt. = 2.016 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 2.0000 H +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2(g) -0.5000 O2(g) + 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 46.1410 41.5525 36.3006 31.5248 + 26.8476 23.1790 20.2276 17.8040 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 82wag/eva, 60kel ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 31.234 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.65200000E+01 +* T**1 = 0.78000000E-03 +* T**-2 = 0.12000000E+05 +* Tlimit = 2726.85C ++-------------------------------------------------------------------- +H2O(g) + sp.type = gas +* EQ3/6 = com, alt, sup, pit + revised = 30-jun-1993 +* mol.wt. = 18.015 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 H 1.0000 O +**** + 2 species in aqueous dissociation reaction: + -1.0000 H2O(g) 1.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.2985 1.5854 0.7859 0.0791 + -0.5884 -1.0882 -1.4702 -1.7663 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 90joh2 ] +* delG0f = -54.525 kcal/mol [reported] +* delH0f = -57.935 kcal/mol [reported] +* S0PrTr = 44.763 cal/(mol*K) [reported] +* Cp coefficients [source: 90joh2 ] +* T**0 = 0.12664700E+02 +* T**1 = -0.10404100E-01 +* T**-2 = 0.13077800E+04 +* Tlimit = 2250.00C ++-------------------------------------------------------------------- +H2S(g) + sp.type = gas +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 34.082 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 H 1.0000 S +**** + 3 species in aqueous dissociation reaction: + -1.0000 H2S(g) 1.0000 H+ + 1.0000 HS- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.0781 -7.9759 -7.9295 -7.9572 + -8.0759 -8.2750 -8.5671 -9.0074 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 82wag/eva, 60kel ] +* delG0f = -8.021 kcal/mol [reported] +* delH0f = -4.931 kcal/mol [reported] +* S0PrTr = 49.185 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.78100000E+01 +* T**1 = 0.29600000E-02 +* T**-2 = -0.46000000E+05 +* Tlimit = 2026.85C ++-------------------------------------------------------------------- +HBr(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 80.912 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Br 1.0000 H +**** + 3 species in aqueous dissociation reaction: + -1.0000 HBr(g) 1.0000 Br- + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.2175 8.8815 7.2770 5.7452 + 4.1520 2.7966 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = -53.361 kj/mol [reported] +* delG0f = -53.361 kj/mol [calculated] +* delH0f = -36.290 kj/mol [reported] +* S0PrTr = 198.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +HCl(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 36.461 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Cl 1.0000 H +**** + 3 species in aqueous dissociation reaction: + -1.0000 HCl(g) 1.0000 Cl- + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 7.4757 6.3055 4.8937 3.5369 + 2.1130 0.8870 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = -95.298 kj/mol [reported] +* delG0f = -95.298 kj/mol [calculated] +* delH0f = -92.310 kj/mol [reported] +* S0PrTr = 186.902 j/(mol*K) [reported] ++-------------------------------------------------------------------- +HF(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 20.006 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 F 1.0000 H +**** + 3 species in aqueous dissociation reaction: + -1.0000 HF(g) 1.0000 F- + 1.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.0800 1.1126 -0.0615 -1.1917 + -2.3818 -3.4167 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = -275.400 kj/mol [reported] +* delG0f = -275.400 kj/mol [calculated] +* delH0f = -273.300 kj/mol [reported] +* S0PrTr = 173.779 j/(mol*K) [reported] ++-------------------------------------------------------------------- +HI(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 01-jul-1993 +* mol.wt. = 127.912 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 H 1.0000 I +**** + 3 species in aqueous dissociation reaction: + -1.0000 HI(g) 1.0000 H+ + 1.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 10.7041 9.3944 7.8253 6.3266 + 4.7646 3.4327 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 1.700 kj/mol [reported] +* delG0f = 1.700 kj/mol [calculated] +* delH0f = 26.500 kj/mol [reported] +* S0PrTr = 206.590 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Helium He(g) + sp.type = gas refstate +* EQ3/6 = com, alt, sup + revised = 30-jun-1993 +* mol.wt. = 4.003 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 He +**** + 2 species in aqueous dissociation reaction: + -1.0000 Helium 1.0000 He(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.3737 -3.4143 -3.3869 -3.2888 + -3.1113 -2.8984 -2.6612 -2.3949 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Helium +* ref-state data [source: 82wag/eva ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 30.151 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.49680000E+01 +* T**1 = 0.00000000E+00 +* T**-2 = 0.00000000E+00 +* Tlimit = 7726.85C ++-------------------------------------------------------------------- +Hf(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 178.490 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Hf +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hf(g) -4.0000 H+ + -1.0000 O2(g) 1.0000 Hf++++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 288.0799 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 576.500 kj/mol [reported] +* delG0f = 576.500 kj/mol [calculated] +* delH0f = 619.200 kj/mol [reported] +* S0PrTr = 186.892 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Hg(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 02-jul-1993 +* mol.wt. = 200.590 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Hg +**** + 5 species in aqueous dissociation reaction: + -1.0000 Hg(g) -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Hg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 21.1308 18.2798 15.0437 12.1347 + 9.3172 7.1194 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 31.842 kj/mol [reported] +* delG0f = 31.842 kj/mol [calculated] +* delH0f = 61.380 kj/mol [reported] +* S0PrTr = 174.971 j/(mol*K) [reported] ++-------------------------------------------------------------------- +I2(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 01-jul-1993 +* mol.wt. = 253.809 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 2.0000 I +**** + 5 species in aqueous dissociation reaction: + -1.0000 I2(g) -1.0000 H2O + 0.5000 O2(g) 2.0000 H+ + 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -21.7981 -19.9740 -18.0427 -16.4489 + -15.0986 -14.2730 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 19.323 kj/mol [reported] +* delG0f = 19.323 kj/mol [calculated] +* delH0f = 62.420 kj/mol [reported] +* S0PrTr = 260.687 j/(mol*K) [reported] ++-------------------------------------------------------------------- +K(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 39.098 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 K +**** + 5 species in aqueous dissociation reaction: + -1.0000 K(g) -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 K+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 88.6224 80.8569 71.9604 63.8649 + 55.9310 49.7005 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 60.479 kj/mol [reported] +* delG0f = 60.479 kj/mol [calculated] +* delH0f = 89.000 kj/mol [reported] +* S0PrTr = 160.341 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Krypton Kr(g) + sp.type = gas refstate +* EQ3/6 = com, alt, sup + revised = 30-jun-1993 +* mol.wt. = 83.800 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Kr +**** + 2 species in aqueous dissociation reaction: + -1.0000 Krypton 1.0000 Kr(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.3100 -2.6051 -2.8232 -2.9077 + -2.8677 -2.7287 -2.5253 -2.2665 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Krypton +* ref-state data [source: 82wag/eva ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 39.217 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.49680000E+01 +* T**1 = 0.00000000E+00 +* T**-2 = 0.00000000E+00 +* Tlimit = 7726.85C ++-------------------------------------------------------------------- +Li(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 6.941 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Li +**** + 5 species in aqueous dissociation reaction: + -1.0000 Li(g) -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Li+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 103.5429 94.2177 83.5581 73.8793 + 64.4133 56.9927 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 126.604 kj/mol [reported] +* delG0f = 126.604 kj/mol [calculated] +* delH0f = 159.300 kj/mol [reported] +* S0PrTr = 138.782 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Mg(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 24.305 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Mg +**** + 5 species in aqueous dissociation reaction: + -1.0000 Mg(g) -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Mg++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 155.2120 140.8003 124.2706 109.2105 + 94.4212 82.7663 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 112.521 kj/mol [reported] +* delG0f = 112.521 kj/mol [calculated] +* delH0f = 147.100 kj/mol [reported] +* S0PrTr = 148.648 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Nitrogen N2(g) + sp.type = gas refstate +* EQ3/6 = com, alt, sup, pit + revised = 22-nov-1996 +* mol.wt. = 28.013 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 2.0000 N +**** + 4 species in aqueous dissociation reaction: + -1.0000 Nitrogen -3.0000 H2O + 1.5000 O2(g) 2.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -126.4441 -115.2999 -102.5336 -90.9048 + -79.4906 -70.5141 -63.2723 -57.3044 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Nitrogen +* ref-state data [source: 82wag/eva ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 45.796 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.68300000E+01 +* T**1 = 0.90000000E-03 +* T**-2 = -0.12000000E+05 +* Tlimit = 2726.85C ++-------------------------------------------------------------------- +NH3(g) + sp.type = gas +* EQ3/6 = com, alt, sup, pit + revised = 04-nov-1993 +* mol.wt. = 17.031 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 3.0000 H 1.0000 N +**** + 2 species in aqueous dissociation reaction: + -1.0000 NH3(g) 1.0000 NH3(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 2.3733 1.7966 1.1568 0.6015 + 0.0889 -0.2854 -0.5644 -0.7734 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 82wag/eva, 60kel ] +* delG0f = -3.932 kcal/mol [reported] +* delH0f = -11.021 kcal/mol [reported] +* S0PrTr = 46.000 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.71100000E+01 +* T**1 = 0.60000000E-02 +* T**-2 = -0.37000000E+05 +* Tlimit = 1526.85C ++-------------------------------------------------------------------- +NO(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 09-sep-1994 +* mol.wt. = 30.006 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 N 1.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 NO(g) -0.5000 H2O + -0.2500 O2(g) 1.0000 H+ + 1.0000 NO2- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.5954 0.0308 -1.3457 -3.5021 + -6.8043 -10.5884 -14.7442 -19.2445 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = 86.550 kj/mol [reported] +* delG0f = 86.550 kj/mol [calculated] +* delH0f = 90.250 kj/mol [reported] +* S0PrTr = 210.761 j/(mol*K) [reported] +* Cp coefficients [source: 60kel units: cal] +* T**0 = 0.70300000E+01 +* T**1 = 0.92000000E+00 +* T**-2 = -0.14000000E+00 +* Tlimit = 2226.85C ++-------------------------------------------------------------------- +NO2(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 09-sep-1994 +* mol.wt. = 46.006 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 N 2.0000 O +**** + 5 species in aqueous dissociation reaction: + -1.0000 NO2(g) -0.5000 H2O + -0.2500 O2(g) 1.0000 H+ + 1.0000 NO3- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 8.5937 7.6427 4.8954 0.3008 + -6.9723 -15.4500 -24.8140 -34.9002 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 82wag/eva ] +* delG0f = 51.310 kj/mol [reported] +* delG0f = 51.310 kj/mol [calculated] +* delH0f = 33.180 kj/mol [reported] +* S0PrTr = 240.060 j/(mol*K) [reported] +* Cp coefficients [source: 60kel units: cal] +* T**0 = 0.10070000E+02 +* T**1 = 0.22800000E+01 +* T**-2 = -0.16700000E+01 +* Tlimit = 1726.85C ++-------------------------------------------------------------------- +Na(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 22.990 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Na +**** + 5 species in aqueous dissociation reaction: + -1.0000 Na(g) -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Na+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 88.0168 80.1394 71.1305 62.9539 + 54.9660 48.7145 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 76.964 kj/mol [reported] +* delG0f = 76.964 kj/mol [calculated] +* delH0f = 107.500 kj/mol [reported] +* S0PrTr = 153.718 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Neon Ne(g) + sp.type = gas refstate +* EQ3/6 = com, alt, sup + revised = 30-jun-1993 +* mol.wt. = 20.180 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Ne +**** + 2 species in aqueous dissociation reaction: + -1.0000 Neon 1.0000 Ne(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -3.2549 -3.3462 -3.3713 -3.3162 + -3.1755 -2.9867 -2.7638 -2.5024 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Neon +* ref-state data [source: 82wag/eva ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 34.973 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.49680000E+01 +* T**1 = 0.00000000E+00 +* T**-2 = 0.00000000E+00 +* Tlimit = 7726.85C ++-------------------------------------------------------------------- +O2(g) O2 + sp.type = gas refstate +* EQ3/6 = com, alt, sup, pit + revised = 18-may-1990 +* mol.wt. = 31.999 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 2.0000 O +**** + 2 species in aqueous dissociation reaction: + -1.0000 O2(g) 1.0000 O2(g) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = O2(g) +* ref-state data [source: supcrt92 [see 92joh/oel], 60kel ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 49.029 cal/(mol*K) [reported] +* Cp coefficients [source: supcrt92 [see 92joh/oel]] +* T**0 = 0.71600000E+01 +* T**1 = 0.10000000E-02 +* T**-2 = -0.40000000E+05 +* Tlimit = 2726.85C ++-------------------------------------------------------------------- +Pb(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 01-jul-1993 +* mol.wt. = 207.200 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Pb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Pb(g) -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Pb++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 81.8528 74.1598 65.3292 57.2813 + 49.3760 43.1411 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 162.232 kj/mol [reported] +* delG0f = 162.232 kj/mol [calculated] +* delH0f = 195.200 kj/mol [reported] +* S0PrTr = 175.375 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Rb(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 85.468 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Rb +**** + 5 species in aqueous dissociation reaction: + -1.0000 Rb(g) -1.0000 H+ + -0.2500 O2(g) 0.5000 H2O + 1.0000 Rb+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 87.3876 79.7730 71.0383 63.0830 + 55.2810 49.1508 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 53.078 kj/mol [reported] +* delG0f = 53.078 kj/mol [calculated] +* delH0f = 80.900 kj/mol [reported] +* S0PrTr = 170.094 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Radon Rn(g) + sp.type = gas refstate +* EQ3/6 = com, alt, sup + revised = 23-may-1988 +* mol.wt. = 222.000 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Rn +**** + 2 species in aqueous dissociation reaction: + -1.0000 Radon 1.0000 Rn(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -1.6346 -2.0451 -2.3374 -2.4376 + -2.3600 -2.1480 -1.8527 -1.4921 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Radon +* ref-state data [source: 82wag/eva ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 42.120 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.49680000E+01 +* T**1 = 0.00000000E+00 +* T**-2 = 0.00000000E+00 +* Tlimit = 2726.85C ++-------------------------------------------------------------------- +RuCl3(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 15-mar-1994 +* mol.wt. = 207.428 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Cl 1.0000 Ru +**** + 3 species in aqueous dissociation reaction: + -1.0000 RuCl3(g) 1.0000 Ru+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 41.5503 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 85rar 1 ] +* delG0f = 16.700 kj/mol [reported] +* delG0f = 16.700 kj/mol [calculated] +* delH0f = 16.900 kj/mol [reported] +* S0PrTr = 363.700 j/(mol*K) [reported] ++-------------------------------------------------------------------- +RuO3(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 15-mar-1994 +* mol.wt. = 149.068 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 1.0000 Ru +**** + 4 species in aqueous dissociation reaction: + -1.0000 RuO3(g) -1.0000 H2O + 1.0000 RuO4-- 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 3.9412 2.3859 0.4754 -1.3729 + -3.2784 -4.8759 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 85rar 1 ] +* delG0f = -55.800 kj/mol [reported] +* delG0f = -55.800 kj/mol [calculated] +* delH0f = -70.800 kj/mol [reported] +* S0PrTr = 285.800 j/(mol*K) [reported] ++-------------------------------------------------------------------- +S2(g) + sp.type = gas +* EQ3/6 = com, alt, sup + revised = 01-jul-1993 +* mol.wt. = 64.132 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 2.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 S2(g) -2.0000 H2O + 0.5000 SO4-- 1.5000 HS- + 2.5000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -6.6787 -7.1449 -7.9330 -8.9055 + -10.1781 -11.5217 -12.9970 -14.7638 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 82wag/eva, 60kel ] +* delG0f = 18.953 kcal/mol [reported] +* delH0f = 30.681 kcal/mol [reported] +* S0PrTr = 54.540 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.87200000E+01 +* T**1 = 0.16000000E-03 +* T**-2 = -0.90000000E+05 +* Tlimit = 2726.85C ++-------------------------------------------------------------------- +SO2(g) + sp.type = gas +* EQ3/6 = com, alt, sup, pit + revised = 01-jul-1993 +* mol.wt. = 64.065 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 2 element(s): + 2.0000 O 1.0000 S +**** + 5 species in aqueous dissociation reaction: + -1.0000 SO2(g) -1.0000 H2O + -0.5000 O2(g) 1.0000 SO4-- + 2.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 41.4271 36.2796 30.1495 24.3380 + 18.3553 13.3547 8.9888 4.9348 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* ref-state data [source: 82wag/eva, 60kel ] +* delG0f = -71.748 kcal/mol [reported] +* delH0f = -70.944 kcal/mol [reported] +* S0PrTr = 59.330 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.11040000E+02 +* T**1 = 0.18800000E-02 +* T**-2 = -0.18400000E+06 +* Tlimit = 1726.85C ++-------------------------------------------------------------------- +Si(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 28.085 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Si +**** + 3 species in aqueous dissociation reaction: + -1.0000 Si(g) -1.0000 O2(g) + 1.0000 SiO2(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 238.2312 217.0526 192.5397 170.0821 + 147.9658 130.5360 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 405.525 kj/mol [reported] +* delG0f = 405.525 kj/mol [calculated] +* delH0f = 450.000 kj/mol [reported] +* S0PrTr = 167.981 j/(mol*K) [reported] ++-------------------------------------------------------------------- +SiF4(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 104.079 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 F 1.0000 Si +**** + 5 species in aqueous dissociation reaction: + -1.0000 SiF4(g) -2.0000 H2O + 1.0000 SiO2(aq) 4.0000 F- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -14.9091 -15.1931 -16.0302 -17.1765 + -18.7195 -20.3875 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = -1572.772 kj/mol [reported] +* delG0f = -1572.772 kj/mol [calculated] +* delH0f = -1615.000 kj/mol [reported] +* S0PrTr = 282.760 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Sn(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 01-jul-1993 +* mol.wt. = 118.710 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Sn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Sn(g) -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Sn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 102.6026 93.0527 82.0930 72.1031 + 62.2864 54.5409 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 266.223 kj/mol [reported] +* delG0f = 266.223 kj/mol [calculated] +* delH0f = 301.200 kj/mol [reported] +* S0PrTr = 168.492 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Tc2O7(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 14-jul-1983 +* mol.wt. = 307.996 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 7.0000 O 2.0000 Tc +**** + 4 species in aqueous dissociation reaction: + -1.0000 Tc2O7(g) -1.0000 H2O + 2.0000 H+ 2.0000 TcO4- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.8637 21.3593 18.4240 15.7206 + 13.0380 10.9129 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 83rar ] +* delG0f = -888.500 kj/mol [reported] +* delG0f = -888.500 kj/mol [calculated] +* delH0f = -987.400 kj/mol [reported] +* S0PrTr = 449.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Th(g) + sp.type = gas +* EQ3/6 = com, alt, pit + revised = 02-jul-1993 +* mol.wt. = 232.038 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Th +**** + 5 species in aqueous dissociation reaction: + -1.0000 Th(g) -4.0000 H+ + -1.0000 O2(g) 1.0000 Th++++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 336.1072 304.9430 269.2155 236.6350 + 204.6082 179.3889 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 560.745 kj/mol [reported] +* delG0f = 560.745 kj/mol [calculated] +* delH0f = 602.000 kj/mol [reported] +* S0PrTr = 190.170 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Ti(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 02-jul-1993 +* mol.wt. = 47.880 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Ti +**** + 4 species in aqueous dissociation reaction: + -1.0000 Ti(g) -2.0000 H2O + -1.0000 O2(g) 1.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 221.4526 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 89cox/wag ] +* delG0f = 428.403 kj/mol [reported] +* delG0f = 428.403 kj/mol [calculated] +* delH0f = 473.000 kj/mol [reported] +* S0PrTr = 180.298 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiBr4(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 367.496 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Br 1.0000 Ti +**** + 5 species in aqueous dissociation reaction: + -1.0000 TiBr4(g) -4.0000 H2O + 1.0000 Ti(OH)4(aq) 4.0000 Br- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 36.6695 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -568.200 kj/mol [reported] +* delG0f = -568.200 kj/mol [calculated] +* delH0f = -549.400 kj/mol [reported] +* S0PrTr = 398.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiCl4(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 02-jul-1993 +* mol.wt. = 189.691 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Cl 1.0000 Ti +**** + 5 species in aqueous dissociation reaction: + -1.0000 TiCl4(g) -4.0000 H2O + 1.0000 Ti(OH)4(aq) 4.0000 Cl- + 4.0000 H+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 28.0518 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* ref-state data [source: 89cox/wag ] +* delG0f = -726.324 kj/mol [reported] +* delG0f = -726.324 kj/mol [calculated] +* delH0f = -763.200 kj/mol [reported] +* S0PrTr = 353.200 j/(mol*K) [reported] ++-------------------------------------------------------------------- +TiO(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 03-oct-1996 +* mol.wt. = 63.879 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 O 1.0000 Ti +**** + 4 species in aqueous dissociation reaction: + -1.0000 TiO(g) -2.0000 H2O + -0.5000 O2(g) 1.0000 Ti(OH)4(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 144.1220 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -13.000 kj/mol [reported] +* delG0f = -13.000 kj/mol [calculated] +* delH0f = 17.000 kj/mol [reported] +* S0PrTr = 234.400 j/(mol*K) [reported] ++-------------------------------------------------------------------- +U(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 238.029 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U(g) -2.0000 H+ + -1.5000 O2(g) 1.0000 H2O + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 323.4596 293.9966 260.1769 229.3037 + 198.9208 174.9665 155.5922 139.5957 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 89cox/wag ] +* delG0f = 488.400 kj/mol [reported] +* delG0f = 488.400 kj/mol [calculated] +* delH0f = 533.000 kj/mol [reported] +* S0PrTr = 199.790 j/(mol*K) [reported] +* Cp coefficients [source: 89cox/wag units: jou] +* T**0 = -0.46838000E+01 +* T**1 = 0.17063700E-01 +* T**-2 = -0.21650300E+07 +* T**-1 = 0.14199500E+05 +* Tlimit = 2226.85C ++-------------------------------------------------------------------- +U2Cl10(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 830.585 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 10.0000 Cl 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U2Cl10(g) -4.0000 H2O + 2.0000 UO2+ 8.0000 H+ + 10.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 92.1628 82.7621 71.0661 59.4930 + 46.9665 35.8526 25.4293 14.7383 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1813.808 kj/mol [reported] +* delG0f = -1813.808 kj/mol [calculated] +* delH0f = -1967.900 kj/mol [reported] +* S0PrTr = 698.981 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.23600000E+03 ++-------------------------------------------------------------------- +U2Cl8(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 29-jun-1993 +* mol.wt. = 759.679 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 8.0000 Cl 2.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 U2Cl8(g) 2.0000 U++++ + 8.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 94.4701 82.4059 67.8764 53.8717 + 39.1218 26.4500 14.9556 3.6997 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1639.664 kj/mol [reported] +* delG0f = -1639.665 kj/mol [calculated] +* delH0f = -1749.600 kj/mol [reported] +* S0PrTr = 624.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.22620000E+03 ++-------------------------------------------------------------------- +U2F10(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 28-jun-1993 +* mol.wt. = 666.042 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 10.0000 F 2.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 U2F10(g) -4.0000 H2O + 2.0000 UO2+ 8.0000 H+ + 10.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -8.8138 -12.2888 -17.1304 -22.3495 + -28.5133 -34.5417 -40.8347 -48.1296 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -3860.966 kj/mol [reported] +* delG0f = -3860.966 kj/mol [calculated] +* delH0f = -4021.000 kj/mol [reported] +* S0PrTr = 577.600 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.23470000E+03 ++-------------------------------------------------------------------- +UBr(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 317.933 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Br 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UBr(g) -1.0000 O2(g) + 1.0000 Br- 1.0000 UO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 244.2453 221.9429 196.2576 172.7494 + 149.5453 131.1693 116.2080 103.6892 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = 201.772 kj/mol [reported] +* delG0f = 201.772 kj/mol [calculated] +* delH0f = 247.000 kj/mol [reported] +* S0PrTr = 278.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.58150700E+02 +* T**1 = -0.28338300E-01 +* T**-2 = -0.64308900E+06 +* T**2 = 0.19087700E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UBr2(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 397.837 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Br 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UBr2(g) -1.0000 O2(g) + 1.0000 UO2++ 2.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 209.3860 189.7295 166.9769 146.0151 + 125.1441 108.4309 94.6150 82.7818 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -77.687 kj/mol [reported] +* delG0f = -77.687 kj/mol [calculated] +* delH0f = -31.000 kj/mol [reported] +* S0PrTr = 359.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.59628700E+02 +* T**1 = -0.38778900E-02 +* T**-2 = 0.21810900E+06 +* T**2 = 0.49534800E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UBr3(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 477.741 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Br 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UBr3(g) 1.0000 U+++ + 3.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 75.6331 67.8918 58.7375 50.0931 + 41.2121 33.8142 27.3650 21.3813 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -401.115 kj/mol [reported] +* delG0f = -401.115 kj/mol [calculated] +* delH0f = -364.000 kj/mol [reported] +* S0PrTr = 403.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.86326900E+02 +* T**1 = -0.80517000E-02 +* T**-2 = 0.62083800E+05 +* T**2 = 0.59354200E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UBr4(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 557.645 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Br 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UBr4(g) 1.0000 U++++ + 4.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 61.6395 54.2926 45.5104 37.1273 + 28.4069 21.0273 14.4542 8.1652 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -636.182 kj/mol [reported] +* delG0f = -636.182 kj/mol [calculated] +* delH0f = -610.100 kj/mol [reported] +* S0PrTr = 442.100 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11284800E+03 +* T**1 = 0.11768900E-03 +* T**-2 = -0.23219300E+06 +* T**2 = -0.15735400E-06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UBr5(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 26-jun-1990 +* mol.wt. = 637.549 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 Br 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UBr5(g) -2.0000 H2O + 1.0000 UO2+ 4.0000 H+ + 5.0000 Br- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 68.0138 61.4272 53.3958 45.6123 + 37.3895 30.2989 23.8615 17.5228 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -656.312 kj/mol [reported] +* delG0f = -656.312 kj/mol [calculated] +* delH0f = -637.745 kj/mol [reported] +* S0PrTr = 493.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12680200E+03 +* T**1 = 0.15084900E-01 +* T**-2 = -0.16798700E+06 +* T**2 = -0.50474200E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UCl(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 273.482 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 Cl 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UCl(g) -1.0000 O2(g) + 1.0000 Cl- 1.0000 UO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 240.9828 218.8904 193.4493 170.1636 + 147.1761 128.9671 114.1367 101.7210 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = 157.115 kj/mol [reported] +* delG0f = 157.115 kj/mol [calculated] +* delH0f = 188.200 kj/mol [reported] +* S0PrTr = 266.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.57770900E+02 +* T**1 = -0.27444100E-01 +* T**-2 = -0.72282700E+06 +* T**2 = 0.18752400E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UCl2(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 308.934 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 Cl 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UCl2(g) -1.0000 O2(g) + 1.0000 UO2++ 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 199.8982 180.8929 158.8933 138.6183 + 118.4178 102.2258 88.8229 77.3209 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -182.594 kj/mol [reported] +* delG0f = -182.594 kj/mol [calculated] +* delH0f = -163.000 kj/mol [reported] +* S0PrTr = 339.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.59228900E+02 +* T**1 = -0.31632600E-02 +* T**-2 = 0.10844400E+06 +* T**2 = 0.45986200E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UCl3(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 344.387 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 Cl 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UCl3(g) 1.0000 U+++ + 3.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 65.7973 58.6335 50.1508 42.1184 + 33.8320 26.8920 20.8003 15.0972 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -535.662 kj/mol [reported] +* delG0f = -535.662 kj/mol [calculated] +* delH0f = -537.100 kj/mol [reported] +* S0PrTr = 380.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.85523900E+02 +* T**1 = -0.66171600E-02 +* T**-2 = -0.14334700E+06 +* T**2 = 0.52232800E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UCl4(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 379.840 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 Cl 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UCl4(g) 1.0000 U++++ + 4.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 53.3408 46.3988 38.0920 30.1410 + 21.8351 14.7671 8.4290 2.3142 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -790.174 kj/mol [reported] +* delG0f = -790.175 kj/mol [calculated] +* delH0f = -818.100 kj/mol [reported] +* S0PrTr = 402.700 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11221700E+03 +* T**1 = 0.23245100E-03 +* T**-2 = -0.41647300E+06 +* T**2 = 0.56811400E-06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UCl5(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 415.292 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 Cl 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UCl5(g) -2.0000 H2O + 1.0000 UO2+ 4.0000 H+ + 5.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 60.8564 54.5311 46.8139 39.3160 + 31.3617 24.4644 18.1625 11.9113 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -831.843 kj/mol [reported] +* delG0f = -831.844 kj/mol [calculated] +* delH0f = -882.500 kj/mol [reported] +* S0PrTr = 438.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.12519500E+03 +* T**1 = 0.17949600E-01 +* T**-2 = -0.56521600E+06 +* T**2 = -0.64675500E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UCl6(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 450.745 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 6.0000 Cl 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UCl6(g) -2.0000 H2O + 1.0000 UO2++ 4.0000 H+ + 6.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 70.6620 63.4791 54.6698 46.0373 + 36.7835 28.6735 21.1809 13.6773 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -903.587 kj/mol [reported] +* delG0f = -903.588 kj/mol [calculated] +* delH0f = -987.500 kj/mol [reported] +* S0PrTr = 438.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.15031300E+03 +* T**1 = 0.17643100E-01 +* T**-2 = -0.69377200E+06 +* T**2 = -0.63172300E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UF(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 257.027 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 F 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UF(g) -1.0000 O2(g) + 1.0000 F- 1.0000 UO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 224.3118 203.3701 179.2581 157.1980 + 135.4299 118.1906 104.1470 92.3799 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -81.936 kj/mol [reported] +* delG0f = -81.936 kj/mol [calculated] +* delH0f = -52.000 kj/mol [reported] +* S0PrTr = 252.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.53388700E+02 +* T**1 = -0.12448200E-01 +* T**-2 = -0.11105100E+07 +* T**2 = 0.76491800E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UF2(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 276.026 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 F 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UF2(g) -1.0000 O2(g) + 1.0000 UO2++ 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 187.9780 169.4580 148.0274 128.2924 + 108.6463 92.9051 79.8698 68.6678 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -548.786 kj/mol [reported] +* delG0f = -548.786 kj/mol [calculated] +* delH0f = -530.000 kj/mol [reported] +* S0PrTr = 316.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.42752400E+02 +* T**1 = 0.43761400E-01 +* T**-2 = 0.21018400E+06 +* T**2 = -0.20125800E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UF3(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 295.024 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 F 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UF3(g) 1.0000 U+++ + 3.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 54.2047 47.2334 38.9896 31.2071 + 23.2025 16.5071 10.6198 5.0825 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1051.998 kj/mol [reported] +* delG0f = -1052.117 kj/mol [calculated] +* delH0f = -1054.200 kj/mol [reported] +* S0PrTr = 347.400 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.80585600E+02 +* T**1 = 0.21881600E-02 +* T**-2 = -0.45637900E+06 +* T**2 = 0.80416100E-06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UF4(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 314.023 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 F 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UF4(g) 1.0000 U++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 19.7822 14.5980 8.3327 2.2871 + -4.0961 -9.6181 -14.6967 -19.7757 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1573.537 kj/mol [reported] +* delG0f = -1573.537 kj/mol [calculated] +* delH0f = -1601.200 kj/mol [reported] +* S0PrTr = 363.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.10585900E+03 +* T**1 = 0.54837900E-02 +* T**-2 = -0.54901400E+06 +* T**2 = 0.63042500E-06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UF5(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 333.021 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 5.0000 F 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UF5(g) -2.0000 H2O + 1.0000 UO2+ 4.0000 H+ + 5.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 9.7300 6.3801 2.1113 -2.1839 + -6.9247 -11.2493 -15.4586 -19.9868 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1858.993 kj/mol [reported] +* delG0f = -1858.993 kj/mol [calculated] +* delH0f = -1910.000 kj/mol [reported] +* S0PrTr = 386.100 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11419700E+03 +* T**1 = 0.37555200E-01 +* T**-2 = -0.11834400E+07 +* T**2 = -0.16456300E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UF6(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 352.019 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 6.0000 F 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UF6(g) -2.0000 H2O + 1.0000 UO2++ 4.0000 H+ + 6.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 23.0189 18.2536 12.2596 6.2638 + -0.3201 -6.2772 -12.0133 -18.0714 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -2064.500 kj/mol [reported] +* delG0f = -2064.500 kj/mol [calculated] +* delH0f = -2148.600 kj/mol [reported] +* S0PrTr = 376.500 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.14111600E+03 +* T**1 = 0.29418000E-01 +* T**-2 = -0.17057100E+07 +* T**2 = -0.14371300E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UI(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 364.933 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 I 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UI(g) -1.0000 O2(g) + 1.0000 I- 1.0000 UO2+ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 250.6941 227.9178 201.6934 177.6935 + 154.0042 135.2441 119.9720 107.1979 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = 288.010 kj/mol [reported] +* delG0f = 288.010 kj/mol [calculated] +* delH0f = 341.000 kj/mol [reported] +* S0PrTr = 286.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.58185700E+02 +* T**1 = -0.28401200E-01 +* T**-2 = -0.62142300E+06 +* T**2 = 0.19119000E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UI2(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 491.838 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 I 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UI2(g) -1.0000 O2(g) + 1.0000 UO2++ 2.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 211.3317 191.6412 168.8594 147.8723 + 126.9735 110.2357 96.3993 84.5523 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = 37.490 kj/mol [reported] +* delG0f = 37.490 kj/mol [calculated] +* delH0f = 100.000 kj/mol [reported] +* S0PrTr = 376.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.59697200E+02 +* T**1 = -0.40007600E-02 +* T**-2 = 0.26388600E+06 +* T**2 = 0.50146400E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UI3(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 618.742 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 I 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UI3(g) 1.0000 U+++ + 3.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 83.8363 75.6033 65.8990 56.7544 + 47.3768 39.5835 32.8133 26.5693 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -200.700 kj/mol [reported] +* delG0f = -200.700 kj/mol [calculated] +* delH0f = -140.000 kj/mol [reported] +* S0PrTr = 428.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.86398300E+02 +* T**1 = -0.81799000E-02 +* T**-2 = 0.13347600E+06 +* T**2 = 0.59992200E-05 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UI4(g) + sp.type = gas +* EQ3/6 = com, alt, nea + revised = 30-jun-1993 +* mol.wt. = 745.647 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 I 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UI4(g) 1.0000 U++++ + 4.0000 I- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 72.3718 64.3272 54.7631 45.6681 + 36.2411 28.2986 21.2689 14.6087 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -370.374 kj/mol [reported] +* delG0f = -370.374 kj/mol [calculated] +* delH0f = -308.800 kj/mol [reported] +* S0PrTr = 489.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11311900E+03 +* T**1 = -0.36808400E-03 +* T**-2 = -0.71950500E+05 +* T**2 = 0.84406500E-07 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UO(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 254.028 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 1.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO(g) -2.0000 H+ + -1.0000 O2(g) 1.0000 H2O + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 230.1688 208.7602 184.1877 161.7546 + 139.6719 122.2572 108.1669 96.5276 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = 1.871 kj/mol [reported] +* delG0f = 1.870 kj/mol [calculated] +* delH0f = 30.500 kj/mol [reported] +* S0PrTr = 248.800 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.82863700E+02 +* T**1 = -0.67016900E-01 +* T**-2 = -0.21518500E+07 +* T**2 = 0.37578700E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UO2(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 270.028 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 2.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UO2(g) -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 137.4146 124.1535 108.9359 95.0454 + 81.3713 70.5904 61.8679 54.6617 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -481.064 kj/mol [reported] +* delG0f = -481.064 kj/mol [calculated] +* delH0f = -477.800 kj/mol [reported] +* S0PrTr = 266.300 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.57838800E+02 +* T**1 = 0.90105300E-02 +* T**-2 = -0.78311000E+05 +* T**2 = -0.93637000E-06 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UO2Cl2(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 340.933 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 Cl 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2Cl2(g) 1.0000 UO2++ + 2.0000 Cl- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 54.0080 47.9630 40.8448 34.1556 + 27.3205 21.6638 16.7775 12.3018 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -941.357 kj/mol [reported] +* delG0f = -941.358 kj/mol [calculated] +* delH0f = -971.600 kj/mol [reported] +* S0PrTr = 377.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.94596500E+02 +* T**1 = 0.22887200E-01 +* T**-2 = -0.72686100E+06 +* T**2 = -0.10965800E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UO2F2(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 308.025 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 2.0000 F 2.0000 O 1.0000 U +**** + 3 species in aqueous dissociation reaction: + -1.0000 UO2F2(g) 1.0000 UO2++ + 2.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 40.0050 34.6675 28.3748 22.4614 + 16.4148 11.3955 7.0297 2.9820 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1318.170 kj/mol [reported] +* delG0f = -1318.170 kj/mol [calculated] +* delH0f = -1352.500 kj/mol [reported] +* S0PrTr = 343.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.89887700E+02 +* T**1 = 0.31064400E-01 +* T**-2 = -0.10191800E+07 +* T**2 = -0.14947800E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UO3(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 02-jul-1993 +* mol.wt. = 286.027 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 2 element(s): + 3.0000 O 1.0000 U +**** + 4 species in aqueous dissociation reaction: + -1.0000 UO3(g) -2.0000 H+ + 1.0000 H2O 1.0000 UO2++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 79.0599 70.9480 61.6486 53.1675 + 44.8219 38.2467 32.9284 28.5339 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -784.761 kj/mol [reported] +* delG0f = -784.761 kj/mol [calculated] +* delH0f = -799.200 kj/mol [reported] +* S0PrTr = 309.500 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.64429200E+02 +* T**1 = 0.31732800E-01 +* T**-2 = -0.71457900E+06 +* T**2 = -0.15198300E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +UOF4(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 30-jun-1993 +* mol.wt. = 330.022 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 3 element(s): + 4.0000 F 1.0000 O 1.0000 U +**** + 5 species in aqueous dissociation reaction: + -1.0000 UOF4(g) -1.0000 H2O + 1.0000 UO2++ 2.0000 H+ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 29.1526 24.2848 18.3521 12.5898 + 6.4636 1.1244 -3.8061 -8.7597 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: Cp integration +* ref-state data [source: 92gre/fug ] +* delG0f = -1703.754 kj/mol [reported] +* delG0f = -1703.754 kj/mol [calculated] +* delH0f = -1762.000 kj/mol [reported] +* S0PrTr = 363.000 j/(mol*K) [reported] +* Cp coefficients [source: 92gre/fug units: jou] +* T**0 = 0.11606300E+03 +* T**1 = 0.29301600E-01 +* T**-2 = -0.13732900E+07 +* T**2 = -0.14213600E-04 +* Tlimit = 726.85C ++-------------------------------------------------------------------- +Xenon Xe(g) + sp.type = gas refstate +* EQ3/6 = com, alt, sup + revised = 30-jun-1993 +* mol.wt. = 131.290 g/mol + V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] +**** + 1 element(s): + 1.0000 Xe +**** + 2 species in aqueous dissociation reaction: + -1.0000 Xenon 1.0000 Xe(aq) +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + -2.0042 -2.3640 -2.6398 -2.7623 + -2.7450 -2.6123 -2.4059 -2.1395 +* +* gflag = 1 [reported delG0f used] +* extrapolation algorithm: supcrt92 [92joh/oel] +* alternate name = Xenon +* ref-state data [source: 82wag/eva ] +* delG0f = 0.000 kcal/mol [reported] +* delH0f = 0.000 kcal/mol [reported] +* S0PrTr = 40.555 cal/(mol*K) [reported] +* Cp coefficients [source: 82wag/eva ] +* T**0 = 0.49680000E+01 +* T**1 = 0.00000000E+00 +* T**-2 = 0.00000000E+00 +* Tlimit = 7726.85C ++-------------------------------------------------------------------- +Zn(g) + sp.type = gas +* EQ3/6 = com, alt, pit, nea + revised = 01-jul-1993 +* mol.wt. = 65.390 g/mol + V0PrTr = 0.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Zn +**** + 5 species in aqueous dissociation reaction: + -1.0000 Zn(g) -2.0000 H+ + -0.5000 O2(g) 1.0000 H2O + 1.0000 Zn++ +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 93.1001 83.9648 73.4924 63.9568 + 54.5951 47.2131 500.0000 500.0000 +* +* gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] +* extrapolation algorithm: constant enthalpy approximation +* ref-state data [source: 89cox/wag ] +* delG0f = 94.813 kj/mol [reported] +* delG0f = 94.813 kj/mol [calculated] +* delH0f = 130.400 kj/mol [reported] +* S0PrTr = 160.990 j/(mol*K) [reported] ++-------------------------------------------------------------------- +Zr(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 91.224 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 1 element(s): + 1.0000 Zr +**** + 5 species in aqueous dissociation reaction: + -1.0000 Zr(g) -4.0000 H+ + -1.0000 O2(g) 1.0000 Zr++++ + 2.0000 H2O +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 274.2340 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = 566.500 kj/mol [reported] +* delG0f = 566.500 kj/mol [calculated] +* delH0f = 608.800 kj/mol [reported] +* S0PrTr = 181.360 j/(mol*K) [reported] ++-------------------------------------------------------------------- +ZrF4(g) + sp.type = gas +* EQ3/6 = com, alt + revised = 19-sep-1996 +* mol.wt. = 167.218 g/mol + V0PrTr = 500.000 cm**3/mol [source: ] +**** + 2 element(s): + 4.0000 F 1.0000 Zr +**** + 3 species in aqueous dissociation reaction: + -1.0000 ZrF4(g) 1.0000 Zr++++ + 4.0000 F- +* +**** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: + 500.0000 142.9515 500.0000 500.0000 + 500.0000 500.0000 500.0000 500.0000 +* +* gflag = 1 [reported delG0f used] +* ref-state data [source: 82wag/eva ] +* delG0f = -835.500 kj/mol [reported] +* delG0f = -835.500 kj/mol [calculated] +* delH0f = -870.300 kj/mol [reported] +* S0PrTr = 368.300 j/(mol*K) [reported] ++-------------------------------------------------------------------- +solid solutions ++-------------------------------------------------------------------- +Biotite K(Mg,Fe)3AlSi3O10(OH)2 + sp.type = ss ideal + revised = 16-may-1990 + 2 components + 1.0000 Annite 1.0000 Phlogopite + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 3.000 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +Carbonate-Calcite (Ca,Mn,Zn,Mg,Fe,Sr)CO3 + sp.type = ss ideal + revised = 22-dec-1987 + 6 components + 1.0000 Calcite 1.0000 Magnesite + 1.0000 Rhodochrosite 1.0000 Siderite + 1.0000 Smithsonite 1.0000 Strontianite + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 1.000 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +Chlorite-ss (Fe,Mg)5Al2Si3O10(OH)8 + sp.type = ss ideal + revised = 15-aug-1988 + 2 components + 1.0000 Clinochlore-14A 1.0000 Daphnite-14A + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 5.000 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +Clinoptilolite-hy-ss (Na,K,Cs,NH4,Ca.5,Sr.5)3.467Al3.45(Fe+++)0.017Si + sp.type = ss ideal + revised = 29-oct-1991 + 5 components + 1.0000 Clinoptilolite-hy-Ca 1.0000 Clinoptilolite-hy-Cs + 1.0000 Clinoptilolite-hy-K 1.0000 Clinoptilolite-hy-Na + 1.0000 Clinoptilolite-hy-Sr + type = 1 + 0 model parameter(s) + 0 site parameter(s) ++-------------------------------------------------------------------- +Clinoptilolite-ss (Na,K,Cs,NH4,Ca.5,Sr.5)3.467Al3.45(Fe+++)0.017Si + sp.type = ss ideal + revised = 16-jul-1990 + 6 components + 1.0000 Clinoptilolite-Ca 1.0000 Clinoptilolite-Cs + 1.0000 Clinoptilolite-K 1.0000 Clinoptilolite-NH4 + 1.0000 Clinoptilolite-Na 1.0000 Clinoptilolite-Sr + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 3.467 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +Epidote-ss Ca2(Fe,Al)Al2Si3O12(OH) + sp.type = ss ideal + revised = 16-jul-1990 + 2 components + 1.0000 Clinozoisite 1.0000 Epidote + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 1.000 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +Garnet-ss Ca3(Al,Fe)2Si3O12 + sp.type = ss ideal + revised = 25-jan-1988 + 2 components + 1.0000 Andradite 1.0000 Grossular + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 2.000 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +Orthopyroxene (Fe,Mg)SiO3 + sp.type = ss ideal + revised = 25-jan-1988 + 2 components + 1.0000 Enstatite 1.0000 Ferrosilite + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 1.000 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +Plagioclase CaAl2Si2O8-NaAlSi3O8 + sp.type = ss ideal + revised = 24-feb-1992 + 2 components + 1.0000 Albite_high 1.0000 Anorthite + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 1.000 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +Sanidine-ss (K,Na)AlSi3O8 + sp.type = ss ideal + revised = 24-feb-1992 + 2 components + 1.0000 Albite_high 1.0000 Sanidine_high + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 1.000 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +Saponite-tri (Ca.5,H,K,Mg.5,Na).33Mg3Al.33Si3.67O10(OH)2 + sp.type = ss ideal + revised = 15-may-1990 + 5 components + 1.0000 Saponite-Ca 1.0000 Saponite-H + 1.0000 Saponite-K 1.0000 Saponite-Mg + 1.0000 Saponite-Na + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 0.330 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +Smectite-di (Na,K,Ca.5,Mg.5).33(Al,Mg,Fe)2(Si,Al)4O10(OH)2 + sp.type = ss ideal + revised = 15-may-1990 + 12 components + 1.0000 Beidellite-Ca 1.0000 Beidellite-K + 1.0000 Beidellite-Mg 1.0000 Beidellite-Na + 1.0000 Montmor-Ca 1.0000 Montmor-K + 1.0000 Montmor-Mg 1.0000 Montmor-Na + 1.0000 Nontronite-Ca 1.0000 Nontronite-K + 1.0000 Nontronite-Mg 1.0000 Nontronite-Na + type = 1 + 0 model parameter(s) + 1 site parameter(s) + 0.330 0.000 0.000 0.000 0.000 0.000 ++-------------------------------------------------------------------- +references ++--------------------------------------------------- +82arn/sig +Arnorsson, S., Sigurdsson, S., and Svavarsson, H., 1982, The chemistry of +geothermal waters in Iceland. I. Calculation of aqueous speciation from 0 to +370degC: Geochim. Cosmochim. Acta, 46, 1513-1532. + +76bae/mes +Baes, C.F.Jr., and Mesmer, R.E., 1976, The hydrolysis of cations: +Wiley-Interscience, New York, 489p. + +80bal/nor +Ball, J.W., Nordstrom, D.K., and Jenne, E.A., 1980, Additional and revised +thermochemical data and computer code for WATEQ2 - A computerized chemical +model for trace and major element speciation and mineral equilibria of natural +waters: U.S.G.S. Water Res. Inv. 78-116, 109p. + +77bar/kna +Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of +inorganic substances. Supplement: Springer-Verlag, New York, . + +73bar/kna +Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic +substances: Springer-Verlag, New York, . + +81bar/lan +Barnes, H.L. and Langmuir, D., 1981, Thermochemical data for substances at +25degC and 1 atm total pressure: Unpub. Bur. Mines Rep., . + +77bas +Bassett, R.L., 1977, The geochemistry of boron in thermal waters: Unpub. Ph.D. +Diss., Stanford Univ., Stanford, CA, 290p. + +80bas +Bassett, R.L., 1980, A critical evaluation of the thermodynamic data for boron +ions, ion pairs, complexes, and polyanions in aqueous solution at 298.15 k and +1 bar: Geochim. Cosmochim. Acta, 44, 1151-1160. + +76ben/ada +Bennett, A.C., and Adams, F., 1976, Solubility and solubility product of +dicalcium phosphate dihydrite in aqueous solutions and soil solutions: Soil. +Sci. Soc. Amer. Jour., 40, 39-42. + +87bou/bar +Bourcier, W.L., and Barnes, H.L., 1987, Ore solution chemistry. VII. +Stabilities of chloride and bisulfide complexes of zinc to 350degC: Econ. +Geol., 82, 1839-1863. + +65bri +Bricker, O., 1965, Some stability relations in the system Mn-O2-H2O at 25degC +and one atmosphere total pressure: Amer. Mineral., 50, 1296-1354. + +96car +Carroll, S.A., 1996, Calculated from data given by 82bil/sch: Pers. Calc., +LLNL, Livermore, CA, . + +85cha/dav +Chase, M.W., Davies, C.A., Downey, J.R., Frurip, D.J., McDonald, R.A., and +Syverud, A.N., 1985, Janaf thermochemical tables 3rd ed., 1985 supplement: J. +Phys. Chem. Ref. 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Cosmochim. +Acta, 53, 9-19. + +stop. diff --git a/src/reactions/geochemistry/unitTests/testCarbonateActivityVsEQ36.cpp b/src/reactions/geochemistry/unitTests/testCarbonateActivityVsEQ36.cpp new file mode 100644 index 0000000..75a9ef8 --- /dev/null +++ b/src/reactions/geochemistry/unitTests/testCarbonateActivityVsEQ36.cpp @@ -0,0 +1,140 @@ +/* + * ------------------------------------------------------------------------------------------------------------ + * SPDX-License-Identifier: (BSD-3-Clause) + * + * Copyright (c) 2025- Lawrence Livermore National Security LLC + * All rights reserved + * + * See top level LICENSE files for details. + * ------------------------------------------------------------------------------------------------------------ + */ + +/** + * @file testCarbonateActivityVsEQ36.cpp + * @brief Validation of the activity model against EQ3NR (EQ3/6 v8.0a). + * + * Reference data is generated with the 'cmp' database (data0.com.V8.R6), whose adh/bdh entries are + * patched to the A and B this code derives from physical constants so that the only remaining + * difference is the model itself. Species outside the carbonate system's 17-species set are + * suppressed in the EQ3NR input. The database, input and output files are in eq36Database/; + * see the README there to regenerate these values. + * + * These tests use carbonateActivityParamsEQ36. + */ + +#include "../Carbonate.hpp" +#include "common/constants.hpp" + +#include + +using namespace hpcReact; +using namespace hpcReact::geochemistry; + +namespace +{ + +constexpr int numSpecies = 17; + +/// EQ3NR converged molalities, in this code's species order. +constexpr double eq36Molality[numSpecies] = +{ + 2.6702e-11, // OH- + 3.7534e-01, // CO2(aq) + 2.3166e-10, // CO3-2 + 4.7225e-05, // CaHCO3+ + 1.6821e-03, // CaSO4(aq) + 2.3750e-03, // CaCl+ + 2.0222e-03, // CaCl2(aq) + 2.0650e-03, // MgSO4(aq) + 1.3357e-02, // NaSO4- + 5.0225e-10, // CaCO3(aq) + 6.5867e-04, // H+ + 6.1144e-04, // HCO3- + 3.2573e-02, // Ca+2 + 1.4996e-02, // SO4-2 + 1.8836e+00, // Cl- + 1.4435e-02, // Mg+2 + 1.0766e+00 // Na+ +}; + +/// EQ3NR log10(gamma), printed to four decimals. +constexpr double eq36Log10Gamma[numSpecies] = +{ + -0.1965, // OH- + 0.1555, // CO2(aq) (Drummond salting-out, not reproduced here) + -0.8321, // CO3-2 + -0.1760, // CaHCO3+ + 0.0000, // CaSO4(aq) + -0.1760, // CaCl+ + 0.0000, // CaCl2(aq) + 0.0000, // MgSO4(aq) + -0.1760, // NaSO4- + 0.0000, // CaCO3(aq) + -0.0698, // H+ + -0.1760, // HCO3- + -0.6717, // Ca+2 + -0.9023, // SO4-2 + -0.2208, // Cl- + -0.5298, // Mg+2 + -0.1760 // Na+ +}; + +constexpr double eq36IonicStrength = 1.6126; + +/// EQ3/6 gives CO2(aq) a Drummond salting-out term; this model gives every neutral gamma = 1. +constexpr int indexCO2 = 1; + +} // namespace + + +TEST( testCarbonateActivityVsEQ36, ionicStrength ) +{ + double dIonicStrength_dConcentration[numSpecies]; + double const I = carbonateIonicStrengthType::calculate( carbonateActivityParamsEQ36, + eq36Molality, + dIonicStrength_dConcentration ); + EXPECT_NEAR( I, eq36IonicStrength, 1.0e-4 ); +} + + +TEST( testCarbonateActivityVsEQ36, activityCoefficients ) +{ + double logActivityCoefficients[numSpecies] = { 0.0 }; + double dLogActivityCoefficients_dConcentrations[numSpecies][numSpecies] = {{ 0.0 }}; + + carbonateActivityType::calculateLogActivityCoefficients( carbonateActivityParamsEQ36, + eq36Molality, + logActivityCoefficients, + dLogActivityCoefficients_dConcentrations ); + + for( int i = 0; i < numSpecies; ++i ) + { + if( i == indexCO2 ) + continue; + // EQ3NR truncates log10(gamma) to four decimals, biasing the reference low by up to 1e-4. + EXPECT_NEAR( logActivityCoefficients[i] * constants::invln10, eq36Log10Gamma[i], 2.0e-4 ) + << "species index " << i; + } +} + + +TEST( testCarbonateActivityVsEQ36, neutralSpeciesAreIdeal ) +{ + double logActivityCoefficients[numSpecies] = { 0.0 }; + double dLogActivityCoefficients_dConcentrations[numSpecies][numSpecies] = {{ 0.0 }}; + + carbonateActivityType::calculateLogActivityCoefficients( carbonateActivityParamsEQ36, + eq36Molality, + logActivityCoefficients, + dLogActivityCoefficients_dConcentrations ); + + EXPECT_NEAR( logActivityCoefficients[indexCO2], 0.0, 1.0e-12 ); +} + + +int main( int argc, char * * argv ) +{ + ::testing::InitGoogleTest( &argc, argv ); + int const result = RUN_ALL_TESTS(); + return result; +} From f66baddb7ad5bc5a6ba16507b5d748088bc0c35b Mon Sep 17 00:00:00 2001 From: frankfeifan Date: Fri, 14 Aug 2026 17:28:57 -0700 Subject: [PATCH 19/19] include math.h for gcc build --- src/reactions/reactionsSystems/Parameters.hpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/reactions/reactionsSystems/Parameters.hpp b/src/reactions/reactionsSystems/Parameters.hpp index 51fb90c..72eb301 100644 --- a/src/reactions/reactionsSystems/Parameters.hpp +++ b/src/reactions/reactionsSystems/Parameters.hpp @@ -16,6 +16,7 @@ #include "common/CArrayWrapper.hpp" #include "common/macros.hpp" +#include #include #include #include @@ -230,7 +231,7 @@ struct MixedReactionsParameters else // numSpecified == 3 { RealType const absDiff = fabs( K - ( kf / kr ) ); - RealType const effectiveMagnitude = max( fabs( K ), fabs( kf/kr )); + RealType const effectiveMagnitude = fmax( fabs( K ), fabs( kf/kr )); RealType const tolerance = effectiveMagnitude * pow( 10, -num_digits ); if( absDiff > tolerance ) // Tolerance for floating point precision {